Picolinafen (CED0023964)

Record Information

Version

1.0

Creation Date

2016-05-19 02:42:20 UTC

Update Date

2026-08-20 01:47:22 UTC

Accession Number

CHEM008270

Identification

Common Name

Picolinafen

Class

Small Molecule

Description

Picolinafen is an organic compound with the formula C19H12F4N2O2 and an average molecular weight of 376.31 g/mol. Picolinafen belongs to the anilides, a subclass of benzene and substituted derivatives within the organic compounds. It is categorized under the superclass of benzenoids. The substance has been found in or released from two recorded sources: floors in building and construction, and indoor air via air, dust and atmospheric transport. The recorded exposure route for this compound is inhalation.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4'-Fluoro-6-(alpha,alpha,alpha-trifluoro-m-tolyloxy)pyridine-2-carboxanilide	ChEBI
N-(4-Fluorophenyl)-6-[3-(trifluoromethyl)phenoxy]-2-pyridinecarboxamide	ChEBI
Picolinafene	ChEBI
4'-Fluoro-6-(a,a,a-trifluoro-m-tolyloxy)pyridine-2-carboxanilide	Generator
4'-Fluoro-6-(α,α,α-trifluoro-m-tolyloxy)pyridine-2-carboxanilide	Generator

Chemical Formula

C₁₉H₁₂F₄N₂O₂

Average Molecular Mass

376.311 g/mol

Monoisotopic Mass

376.083 g/mol

CAS Registry Number

137641-05-5

IUPAC Name

N-(4-fluorophenyl)-6-[3-(trifluoromethyl)phenoxy]pyridine-2-carboximidic acid

Traditional Name

N-(4-fluorophenyl)-6-[3-(trifluoromethyl)phenoxy]pyridine-2-carboximidic acid

SMILES

OC(=NC1=CC=C(F)C=C1)C1=NC(OC2=CC=CC(=C2)C(F)(F)F)=CC=C1

InChI Identifier

InChI=1S/C19H12F4N2O2/c20-13-7-9-14(10-8-13)24-18(26)16-5-2-6-17(25-16)27-15-4-1-3-12(11-15)19(21,22)23/h1-11H,(H,24,26)

InChI Key

CWKFPEBMTGKLKX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Anilides

Direct Parent

Aromatic anilides

Alternative Parents

Substituents

Aromatic anilide
Diaryl ether
Trifluoromethylbenzene
Pyridine carboxylic acid or derivatives
Pyridinecarboxamide
2-heteroaryl carboxamide
Phenoxy compound
Phenol ether
Fluorobenzene
Halobenzene
Aryl fluoride
Aryl halide
Pyridine
Heteroaromatic compound
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Ether
Azacycle
Organoheterocyclic compound
Organohalogen compound
Hydrocarbon derivative
Alkyl halide
Organic oxide
Alkyl fluoride
Organopnictogen compound
Organic oxygen compound
Organofluoride
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
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	0.0041 g/L	ALOGPS
logP	4.57	ALOGPS
logP	6.08	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	2.95	ChemAxon
pKa (Strongest Basic)	-0.21	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.71 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	92.56 m³·mol⁻¹	ChemAxon
Polarizability	33.39 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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	splash10-004i-0009000000-0e91df480ada790d1ca5	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0219000000-66b111229c51c777d36b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0f76-3950000000-254744946198fcbae311	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0009000000-f83dc92d3bdc320e4eb8	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0129000000-61004ebb4dd85d24aec6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-3910000000-031a3508636ddb5adff4	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
1484.0	Log mg/kg	[830:2600]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
19	Indoor air	Air, dust & atmospheric transport	Not Available
497	Floors	Building & Construction	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	Vascular endothelial growth factor receptor 2	P35968	Humans	Predicted (SEA)	861.324
Click to view 3D structure	Serine/threonine-protein kinase B-raf	P15056	Humans	Predicted (SEA)	307.66
Click to view 3D structure	Insulin-like growth factor 1 receptor	P08069	Humans	Predicted (SEA)	807.141
Click to view 3D structure	Platelet-derived growth factor receptor beta	P09619	Humans	Predicted (SEA)	739.178
Click to view 3D structure	Mast/stem cell growth factor receptor Kit	P10721	Humans	Predicted (SEA)	981.912
Click to view 3D structure	Vascular endothelial growth factor receptor 1	P17948	Humans	Predicted (SEA)	847.155
Click to view 3D structure	Fibroblast growth factor receptor 1	P11362	Humans	Predicted (SEA)	1084.6
Click to view 3D structure	Glycogen synthase kinase-3 beta	P49841	Humans	Predicted (SEA)	1390.46
Click to view 3D structure	Mitogen-activated protein kinase 14	Q16539	Humans	Predicted (SEA)	964.007
Click to view 3D structure	Insulin receptor	P06213	Humans	Predicted (SEA)	1046.06
Click to view 3D structure	Epidermal growth factor receptor	P00533	Humans	Predicted (SEA)	1586.88
Click to view 3D structure	Receptor tyrosine-protein kinase erbB-2	P04626	Humans	Predicted (SEA)	1029.71
Click to view 3D structure	Platelet-derived growth factor receptor alpha	P16234	Humans	Predicted (SEA)	933.101
Click to view 3D structure	Angiopoietin-1 receptor	Q02763	Humans	Predicted (SEA)	634.549
Click to view 3D structure	Serine/threonine-protein kinase TNNI3K	Q59H18	Humans	Predicted (SEA)	280.802
Click to view 3D structure	Hepatocyte growth factor receptor	P08581	Humans	Predicted (SEA)	1770.45
Click to view 3D structure	Proto-oncogene tyrosine-protein kinase Src	P12931	Humans	Predicted (SEA)	2058.57
Click to view 3D structure	Proto-oncogene tyrosine-protein kinase receptor Ret	P07949	Humans	Predicted (SEA)	1764.61
Click to view 3D structure	Serine/threonine-protein kinase TNNI3K	Q5GIG6	Mus musculus	Predicted (SEA)	43.907
Click to view 3D structure	Receptor tyrosine-protein kinase erbB-4	Q15303	Humans	Predicted (SEA)	1521.8
Click to view 3D structure	Sodium channel protein type 9 subunit alpha	Q15858	Humans	Predicted (SEA)	292.246
Click to view 3D structure	Platelet-derived growth factor subunit A	P04085	Humans	Predicted (SEA)	15.6477
Click to view 3D structure	Focal adhesion kinase 1	Q05397	Humans	Predicted (SEA)	1677.65
Click to view 3D structure	Activator of 90 kDa heat shock protein ATPase homolog 1	O95433	Humans	Predicted (SEA)	26.5466
Click to view 3D structure	Sodium channel protein type 7 subunit alpha	Q01118	Humans	Predicted (SEA)	117.786