2-Fluoro-6-trifluoromethylpyridine (CED0081025)

Record Information

Version

1.0

Creation Date

2016-06-03 12:44:47 UTC

Update Date

2026-08-23 09:24:15 UTC

Accession Number

CHEM044995

Identification

Common Name

2-Fluoro-6-trifluoromethylpyridine

Class

Small Molecule

Description

2-Fluoro-6-trifluoromethylpyridine is an organic compound with the chemical formula C6H3F4N and an average molecular weight of 165.09 g/mol. 2-Fluoro-6-trifluoromethylpyridine belongs to the halopyridines, a subclass of pyridines and derivatives within the organic compounds. This substance has been identified in or released from 19 recorded sources across several sectors. Within drinking water and water supply, it is found in tap water, bottled water, desalinated water, and drinking water. It is present in aquatic systems and sediments, including seawater, freshwater, surface water, and groundwater. In the sector of wastewater, sanitation, and biosolids, the compound is found in wastewater, unspecified wastewater, industrial wastewater, mine wastewater, and wastewater treatment effluent. Additionally, it has been recorded in marine, shipping, and aquaculture sources such as bilge water and ballast water, as well as in irrigation water used for agriculture and land management. The compound is also associated with appliances, HVAC, and refrigerants, specifically water heaters and water coolers. Recorded routes of exposure for 2-fluoro-6-trifluoromethylpyridine include touch, oral, and inhalation.

Contaminant Type

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₆H₃F₄N

Average Molecular Mass

165.091 g/mol

Monoisotopic Mass

165.020 g/mol

CAS Registry Number

94239-04-0

IUPAC Name

2-fluoro-6-(trifluoromethyl)pyridine

Traditional Name

2-fluoro-6-(trifluoromethyl)pyridine

SMILES

FC1=CC=CC(=N1)C(F)(F)F

InChI Identifier

InChI=1S/C6H3F4N/c7-5-3-1-2-4(11-5)6(8,9)10/h1-3H

InChI Key

IZOIOCQPMHHDHN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-halopyridines. These are organic compounds containing a pyridine ring substituted at the 2-position by a halogen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Halopyridines

Direct Parent

2-halopyridines

Alternative Parents

Substituents

2-halopyridine
Aryl halide
Aryl fluoride
Heteroaromatic compound
Azacycle
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Organofluoride
Organohalogen compound
Alkyl halide
Alkyl fluoride
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	2.13 g/L	ALOGPS
logP	2.41	ALOGPS
logP	2.56	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	12.89 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	30.73 m³·mol⁻¹	ChemAxon
Polarizability	10.8 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-0900000000-2e55bb7446f035d264fa	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-0900000000-cc9654b87938b7494ebc	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-9200000000-ae40ce644ffb8a76f404	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0900000000-56551dc522d85fce3ef9	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0900000000-269fedb8ffbd038ab1f5	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03k9-4900000000-9cae0af0477f95332aaa	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
243.0	Log mg/kg	[140:430]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
3	Irrigation water	Agriculture & land management	Not Available
27	Water Coolers	Appliances, HVAC & refrigerants	Not Available
43	Water heaters	Appliances, HVAC & refrigerants	Not Available
50	Groundwater	Aquatic systems & sediments	Not Available
51	Surface water	Aquatic systems & sediments	Not Available
52	Seawater	Aquatic systems & sediments	Not Available
53	Freshwater	Aquatic systems & sediments	Not Available
70	Stormwater runoff	Automotive & urban infrastructure	Not Available
88	Waterproofing sprays	Building & Construction	Not Available
115	Drinking water	Drinking water & water supply	Not Available
116	Tap water	Drinking water & water supply	Not Available
117	Bottled water	Drinking water & water supply	Not Available
118	Desalinated water	Drinking water & water supply	Not Available
181	Ballast water	Marine, shipping & aquaculture	Not Available
182	Bilge water	Marine, shipping & aquaculture	Not Available
468	Industrial wastewater	Wastewater, sanitation & biosolids	Not Available
470	Wastewater treatment effluent	Wastewater, sanitation & biosolids	Not Available
475	Mine wastewater	Wastewater, sanitation & biosolids	Not Available
477	Wastewater, unspecified	Wastewater, sanitation & biosolids	Not Available

Pathways

0 pathways

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	Dual specificity protein kinase CLK4	Q9HAZ1	Humans	Predicted (SEA)	450.046
Click to view 3D structure	Fibroblast growth factor receptor 1	P11362	Humans	Predicted (SEA)	682.971
Click to view 3D structure	Mitogen-activated protein kinase 8	P45983	Humans	Predicted (SEA)	587.917
Click to view 3D structure	Serine/threonine-protein kinase PAK 4	O96013	Humans	Predicted (SEA)	528.752
Click to view 3D structure	Tyrosine-protein kinase JAK3	P52333	Humans	Predicted (SEA)	740.502
Click to view 3D structure	High affinity nerve growth factor receptor	P04629	Humans	Predicted (SEA)	659.383
Click to view 3D structure	BDNF/NT-3 growth factors receptor	Q16620	Humans	Predicted (SEA)	558.802
Click to view 3D structure	Tyrosine-protein kinase Fyn	P06241	Humans	Predicted (SEA)	554.52
Click to view 3D structure	Tyrosine-protein kinase Lck	P06239	Humans	Predicted (SEA)	808.231
Click to view 3D structure	cAMP-dependent protein kinase catalytic subunit alpha	P17612	Humans	Predicted (SEA)	529.141
Click to view 3D structure	Mitogen-activated protein kinase 9	P45984	Humans	Predicted (SEA)	564.095
Click to view 3D structure	ALK tyrosine kinase receptor	Q9UM73	Humans	Predicted (SEA)	535.213
Click to view 3D structure	Serine/threonine-protein kinase pim-1	P11309	Humans	Predicted (SEA)	647.706
Click to view 3D structure	Proto-oncogene tyrosine-protein kinase receptor Ret	P07949	Humans	Predicted (SEA)	611.272
Click to view 3D structure	Hepatocyte growth factor receptor	P08581	Humans	Predicted (SEA)	622.015
Click to view 3D structure	Mitogen-activated protein kinase kinase kinase kinase 2	Q12851	Humans	Predicted (SEA)	518.943
Click to view 3D structure	Receptor-type tyrosine-protein kinase FLT3	P36888	Humans	Predicted (SEA)	840.927
Click to view 3D structure	cAMP-dependent protein kinase catalytic subunit PRKX	P51817	Humans	Predicted (SEA)	418.907
Click to view 3D structure	Ribosomal protein S6 kinase alpha-3	P51812	Humans	Predicted (SEA)	527.273
Click to view 3D structure	Death-associated protein kinase 3	O43293	Humans	Predicted (SEA)	457.831
Click to view 3D structure	Vascular endothelial growth factor receptor 2	P35968	Humans	Predicted (SEA)	945.09
Click to view 3D structure	Macrophage colony-stimulating factor 1 receptor	P07333	Humans	Predicted (SEA)	639.531
Click to view 3D structure	Tyrosine-protein kinase receptor TYRO3	Q06418	Humans	Predicted (SEA)	466.55
Click to view 3D structure	Mitogen-activated protein kinase kinase kinase kinase 4	O95819	Humans	Predicted (SEA)	542.531
Click to view 3D structure	Tyrosine-protein kinase BTK	Q06187	Humans	Predicted (SEA)	661.329