3-(4-Methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)aniline, 3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)aniline (CED0031075)

Record Information

Version

1.0

Creation Date

2016-06-03 12:22:28 UTC

Update Date

2026-08-18 07:28:18 UTC

SynCED ID

CED0031075

Secondary Accession Numbers

CHEM044559

Identification

Common Name

3-(4-Methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)aniline, 3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)aniline

Class

Small Molecule

Description

3-(4-Methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)aniline, 3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)aniline belongs to the imidazoles, a subclass of azoles within the organic compounds. This organoheterocyclic compound has the chemical formula C11H10F3N3 and an average molecular weight of 241.22 g/mol. The compound has been identified in or released from 19 recorded sources across several sectors. In aquatic systems and sediments, it is found in groundwater, surface water, seawater, and freshwater. It is also present in drinking water and water supply sources, including tap water, bottled water, and desalinated water. Within the wastewater, sanitation, and biosolids sector, the compound is recorded in industrial wastewater, mine wastewater, unspecified wastewater, and wastewater treatment effluent. Additional sources include irrigation water from agriculture and land management, as well as ballast water and bilge water from marine, shipping, and aquaculture operations. Furthermore, the substance is associated with appliances, HVAC, and refrigerants, specifically water heaters and water coolers. Recorded routes of exposure for this compound include oral, inhalation, and touch.

Contaminant Type

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₁H₁₀F₃N₃

Average Molecular Mass

241.217 g/mol

Monoisotopic Mass

241.083 g/mol

CAS Registry Number

641571-11-1

IUPAC Name

3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)aniline

Traditional Name

3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline

SMILES

CC1=CN(C=N1)C1=CC(=CC(N)=C1)C(F)(F)F

InChI Identifier

InChI=1S/C11H10F3N3/c1-7-5-17(6-16-7)10-3-8(11(12,13)14)2-9(15)4-10/h2-6H,15H2,1H3

InChI Key

WWTGXYAJVXKEKL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Imidazoles

Direct Parent

Phenylimidazoles

Alternative Parents

Substituents

1-phenylimidazole
Trifluoromethylbenzene
Aniline or substituted anilines
Monocyclic benzene moiety
N-substituted imidazole
Benzenoid
Heteroaromatic compound
Azacycle
Organopnictogen compound
Amine
Primary amine
Organic nitrogen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Alkyl halide
Alkyl fluoride
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.068 g/L	ALOGPS
logP	2.18	ALOGPS
logP	1.92	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Basic)	6.29	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	43.84 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	69.27 m³·mol⁻¹	ChemAxon
Polarizability	21.74 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-002f-0090000000-b77b69a41e276e6d53df	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-002f-0090000000-48316a3e2fc349bac4f2	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-9830000000-2d8086419fde5b1d352a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-0090000000-1bbea950cfd5026c27de	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-0090000000-ca91be46e91ee67e8a57	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0096-5190000000-6ea52515081a161da569	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
237.0 Log mg/kg [130:420]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000003	Irrigation water?Irrigation water can serve as a vector for synthetic chemical contamination due to its potential exposure to agricultural inputs such as fertilizers, pesticides, and herbicides.	Agriculture & land management	Not Available
CEDs000027	Water Coolers?Water coolers can be a source of synthetic chemical contamination due to various materials used in their construction and operation.	Appliances, HVAC & refrigerants	Not Available
CEDs000043	Water heaters?Water heaters can be a source of synthetic chemical contamination primarily through the materials and coatings used in their construction.	Appliances, HVAC & refrigerants	Not Available
CEDs000050	Groundwater?Groundwater serves as a vital resource for drinking water and agricultural irrigation but is increasingly susceptible to contamination from synthetic chemicals.	Aquatic systems & sediments	Not Available
CEDs000051	Surface water?Surface water can serve as a significant vector for the introduction of synthetic chemical contaminants into aquatic ecosystems.	Aquatic systems & sediments	Not Available
CEDs000052	Seawater?Seawater can serve as a significant reservoir for synthetic chemical contamination due to various industrial activities, including shipping, oil drilling, and coastal manufacturing.	Aquatic systems & sediments	Not Available
CEDs000053	Freshwater?Freshwater bodies, including rivers, lakes, and reservoirs, can serve as significant sources of synthetic chemical contamination due to various anthropogenic activities.	Aquatic systems & sediments	Not Available
CEDs000070	Stormwater runoff?Stormwater runoff refers to the flow of rainwater or melted snow that does not soak into the ground and instead collects pollutants as it travels over impervious surfaces such as roads and parking lots.	Automotive & urban infrastructure	Not Available
CEDs000088	Waterproofing sprays?Waterproofing sprays are synthetic chemical formulations designed to create a protective barrier against moisture on various surfaces, including fabrics, wood, and masonry.	Building & Construction	Not Available
CEDs000115	Drinking water?Drinking water can be a medium for synthetic chemical contamination, often originating from various industrial processes and agricultural practices.	Drinking water & water supply	Not Available
CEDs000116	Tap water?Tap water can be a potential source of synthetic chemical contamination due to various industrial processes and agricultural runoff.	Drinking water & water supply	Not Available
CEDs000117	Bottled water?Bottled water, while perceived as a safe and convenient alternative to tap water, can be a source of synthetic chemical contamination.	Drinking water & water supply	Not Available
CEDs000118	Desalinated water?Desalinated water, produced through processes such as reverse osmosis or distillation, is increasingly utilized to meet freshwater demands in various regions.	Drinking water & water supply	Not Available
CEDs000181	Ballast water?Ballast water, taken on by ships to maintain stability and balance, often contains a diverse array of microorganisms, including bacteria, viruses, and plankton.	Marine, shipping & aquaculture	Not Available
CEDs000182	Bilge water?Bilge water is a byproduct generated from the accumulation of water in the lowest part of a ship's hull, which may include a mixture of seawater, oil, fuel residues, and various contaminants.	Marine, shipping & aquaculture	Not Available
CEDs000468	Industrial wastewater?Industrial wastewater is a byproduct generated during various manufacturing and processing activities, which often contains a complex mixture of organic and inorganic synthetic chemicals.	Wastewater, sanitation & biosolids	Not Available
CEDs000470	Wastewater treatment effluent?Wastewater treatment effluent is the liquid byproduct discharged from the treatment processes designed to remove contaminants from wastewater.	Wastewater, sanitation & biosolids	Not Available
CEDs000475	Mine wastewater?Mine wastewater refers to the liquid waste generated during the extraction and processing of minerals.	Wastewater, sanitation & biosolids	Not Available
CEDs000477	Wastewater, unspecified?Wastewater refers to water that has been adversely affected in quality by anthropogenic influence, typically through domestic, industrial, or agricultural activities.	Wastewater, sanitation & biosolids	Not Available
CEDs000519	Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.	Electrical & Electronic Equipment	PubChem

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	High affinity nerve growth factor receptor	P04629	Humans	Predicted (SEA)	Prediction Confidence Score 0.351 Applicability Domain 0.38 Statistical Significance 0.0395 Supporting Reference Compounds 869 E-value 307.894
Click to view 3D structure	BDNF/NT-3 growth factors receptor	Q16620	Humans	Predicted (SEA)	Prediction Confidence Score 0.351 Applicability Domain 0.38 Statistical Significance 0.0324 Supporting Reference Compounds 721 E-value 251.92
Click to view 3D structure	Tyrosine-protein kinase ABL1	P00519	Humans	Predicted (SEA)	Prediction Confidence Score 0.344 Applicability Domain 0.38 Statistical Significance 0.0478 Supporting Reference Compounds 927 E-value 371.964
Click to view 3D structure	NT-3 growth factor receptor	Q16288	Humans	Predicted (SEA)	Prediction Confidence Score 0.342 Applicability Domain 0.38 Statistical Significance 0.0301 Supporting Reference Compounds 529 E-value 234.404
Click to view 3D structure	Discoidin domain-containing receptor 2	Q16832	Humans	Predicted (SEA)	Prediction Confidence Score 0.338 Applicability Domain 0.38 Statistical Significance 0.0144 Supporting Reference Compounds 181 E-value 112.414
Click to view 3D structure	Epithelial discoidin domain-containing receptor 1	Q08345	Humans	Predicted (SEA)	Prediction Confidence Score 0.338 Applicability Domain 0.38 Statistical Significance 0.0163 Supporting Reference Compounds 198 E-value 126.583
Click to view 3D structure	Proto-oncogene tyrosine-protein kinase Src	P12931	Humans	Predicted (SEA)	Prediction Confidence Score 0.31 Applicability Domain 0.355 Statistical Significance 0.097 Supporting Reference Compounds 1158 E-value 754.826
Click to view 3D structure	Mast/stem cell growth factor receptor Kit	P10721	Humans	Predicted (SEA)	Prediction Confidence Score 0.299 Applicability Domain 0.38 Statistical Significance 0.1078 Supporting Reference Compounds 905 E-value 839.448
Click to view 3D structure	Platelet-derived growth factor receptor alpha	P16234	Humans	Predicted (SEA)	Prediction Confidence Score 0.292 Applicability Domain 0.355 Statistical Significance 0.0848 Supporting Reference Compounds 519 E-value 660.551
Click to view 3D structure	Platelet-derived growth factor receptor beta	P09619	Humans	Predicted (SEA)	Prediction Confidence Score 0.291 Applicability Domain 0.38 Statistical Significance 0.0968 Supporting Reference Compounds 597 E-value 753.503
Click to view 3D structure	Tyrosine-protein kinase Lck	P06239	Humans	Predicted (SEA)	Prediction Confidence Score 0.29 Applicability Domain 0.355 Statistical Significance 0.1607 Supporting Reference Compounds 1130 E-value 1251.27
Click to view 3D structure	Tyrosine-protein kinase Lyn	P07948	Humans	Predicted (SEA)	Prediction Confidence Score 0.282 Applicability Domain 0.355 Statistical Significance 0.1305 Supporting Reference Compounds 666 E-value 1016.17
Click to view 3D structure	Epidermal growth factor receptor	P00533	Humans	Predicted (SEA)	Prediction Confidence Score 0.276 Applicability Domain 0.355 Statistical Significance 0.2255 Supporting Reference Compounds 1301 E-value 1755.66
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	Prediction Confidence Score 0.273 Applicability Domain 0.355 Statistical Significance 0.3143 Supporting Reference Compounds 1498 E-value 2446.49
Click to view 3D structure	Tyrosine-protein kinase Fyn	P06241	Humans	Predicted (SEA)	Prediction Confidence Score 0.272 Applicability Domain 0.355 Statistical Significance 0.1761 Supporting Reference Compounds 707 E-value 1371.0
Click to view 3D structure	Serine/threonine-protein kinase B-raf	P15056	Humans	Predicted (SEA)	Prediction Confidence Score 0.268 Applicability Domain 0.355 Statistical Significance 0.1012 Supporting Reference Compounds 337 E-value 788.146
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	Prediction Confidence Score 0.268 Applicability Domain 0.355 Statistical Significance 0.3803 Supporting Reference Compounds 1538 E-value 2960.37
Click to view 3D structure	Aurora kinase A	O14965	Humans	Predicted (SEA)	Prediction Confidence Score 0.266 Applicability Domain 0.355 Statistical Significance 0.2499 Supporting Reference Compounds 996 E-value 1945.76
Click to view 3D structure	Tyrosine-protein kinase HCK	P08631	Humans	Predicted (SEA)	Prediction Confidence Score 0.265 Applicability Domain 0.355 Statistical Significance 0.0862 Supporting Reference Compounds 293 E-value 670.749
Click to view 3D structure	Tyrosine-protein kinase Yes	P07947	Humans	Predicted (SEA)	Prediction Confidence Score 0.264 Applicability Domain 0.355 Statistical Significance 0.0839 Supporting Reference Compounds 219 E-value 653.311
Click to view 3D structure	Vascular endothelial growth factor receptor 2	P35968	Humans	Predicted (SEA)	Prediction Confidence Score 0.262 Applicability Domain 0.355 Statistical Significance 0.3473 Supporting Reference Compounds 1660 E-value 2703.94
Click to view 3D structure	Angiopoietin-1 receptor	Q02763	Humans	Predicted (SEA)	Prediction Confidence Score 0.259 Applicability Domain 0.355 Statistical Significance 0.121 Supporting Reference Compounds 285 E-value 942.131
Click to view 3D structure	Tyrosine-protein kinase FRK	P42685	Humans	Predicted (SEA)	Prediction Confidence Score 0.259 Applicability Domain 0.355 Statistical Significance 0.181 Supporting Reference Compounds 422 E-value 1408.84
Click to view 3D structure	RAF proto-oncogene serine/threonine-protein kinase	P04049	Humans	Predicted (SEA)	Prediction Confidence Score 0.258 Applicability Domain 0.355 Statistical Significance 0.1117 Supporting Reference Compounds 263 E-value 869.654
Click to view 3D structure	Receptor-type tyrosine-protein kinase FLT3	P36888	Humans	Predicted (SEA)	Prediction Confidence Score 0.257 Applicability Domain 0.355 Statistical Significance 0.3503 Supporting Reference Compounds 1274 E-value 2726.9