2-(4-chloro-3-fluorophenyl)-4-(trifluoromethyl)benzonitrile

C14H6ClF4N — CID 172989647

IUPAC2-(4-chloro-3-fluorophenyl)-4-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C(F)(F)F)cc1-c1ccc(Cl)c(F)c1
InChIInChI=1S/C14H6ClF4N/c15-12-4-2-8(5-13(12)16)11-6-10(14(17,18)19)3-1-9(11)7-20/h1-6H
InChIKeyZQHNSYZZHFLBKH-UHFFFAOYSA-N
MW299.65 g/mol
LogP5.04
Rot. Bonds1

About 2-(4-chloro-3-fluorophenyl)-4-(trifluoromethyl)benzonitrile

2-(4-chloro-3-fluorophenyl)-4-(trifluoromethyl)benzonitrile (PubChem CID 172989647) has the molecular formula C14H6ClF4N and a molecular weight of 299.65 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenyl)-4-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-(4-chloro-3-fluorophenyl)-4-(trifluoromethyl)benzonitrile
PubChem CID172989647
Molecular FormulaC14H6ClF4N
Molecular Weight299.65 g/mol
Exact Mass299.01
IUPAC Name2-(4-chloro-3-fluorophenyl)-4-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C(F)(F)F)cc1-c1ccc(Cl)c(F)c1
InChIInChI=1S/C14H6ClF4N/c15-12-4-2-8(5-13(12)16)11-6-10(14(17,18)19)3-1-9(11)7-20/h1-6H
InChIKeyZQHNSYZZHFLBKH-UHFFFAOYSA-N
XLogP5.04
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.65
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(2-chloro-5-fluorophenyl)-4-(trifluoromethyl)benzonitrile
CID 172915525
2-(4-tert-butylphenyl)-4-(trifluoromethyl)benzonitrile
CID 58873357
4-[2-(4-chloro-3-fluorophenyl)-4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 16753763
2-[3-(hydroxymethyl)phenyl]-4-(trifluoromethyl)benzonitrile
CID 172989644
1,4-dichloro-2-[2-fluoro-5-(trifluoromethyl)phenyl]benzene
CID 134618163
1-chloro-2-(4-methylphenyl)-4-(trifluoromethyl)benzene
CID 162568601
2-chloro-4-(2-fluorophenyl)benzonitrile
CID 46314397
2-(2,5-dichlorophenyl)sulfanyl-5-(trifluoromethyl)benzonitrile
CID 43331170
2-(3-fluorophenyl)-5-(trifluoromethyl)benzonitrile
CID 46313217
2-(2-chloro-5-methylphenyl)-4-methyl-5-[2-methyl-5-(trifluoromethyl)phenyl]benzonitrile
CID 162581553
1-chloro-2-[2-ethynyl-5-(trifluoromethyl)phenyl]-4-fluorobenzene
CID 172653758
1-(3,4-dichlorophenyl)-2,4-bis(trifluoromethyl)benzene
CID 173271206

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenyl)-4-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-(4-chloro-3-fluorophenyl)-4-(trifluoromethyl)benzonitrile (CID 172989647) is 2-(4-chloro-3-fluorophenyl)-4-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-(4-chloro-3-fluorophenyl)-4-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-(4-chloro-3-fluorophenyl)-4-(trifluoromethyl)benzonitrile is N#Cc1ccc(C(F)(F)F)cc1-c1ccc(Cl)c(F)c1.
What is the InChIKey of 2-(4-chloro-3-fluorophenyl)-4-(trifluoromethyl)benzonitrile?
The InChIKey is ZQHNSYZZHFLBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6ClF4N/c15-12-4-2-8(5-13(12)16)11-6-10(14(17,18)19)3-1-9(11)7-20/h1-6H.
What are the key properties of 2-(4-chloro-3-fluorophenyl)-4-(trifluoromethyl)benzonitrile?
2-(4-chloro-3-fluorophenyl)-4-(trifluoromethyl)benzonitrile has a molecular weight of 299.65 g/mol, XLogP of 5.04, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-fluorophenyl)-4-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 172989647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).