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

C14H6ClF4N — CID 172915375

IUPAC2-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1cccc(C(F)(F)F)c1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C14H6ClF4N/c15-11-6-8(4-5-12(11)16)13-9(7-20)2-1-3-10(13)14(17,18)19/h1-6H
InChIKeyGDJGWQVVYWBHIU-UHFFFAOYSA-N
MW299.65 g/mol
LogP5.04
Rot. Bonds1

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

2-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)benzonitrile (PubChem CID 172915375) has the molecular formula C14H6ClF4N and a molecular weight of 299.65 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)benzonitrile
PubChem CID172915375
Molecular FormulaC14H6ClF4N
Molecular Weight299.65 g/mol
Exact Mass299.01
IUPAC Name2-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1cccc(C(F)(F)F)c1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C14H6ClF4N/c15-11-6-8(4-5-12(11)16)13-9(7-20)2-1-3-10(13)14(17,18)19/h1-6H
InChIKeyGDJGWQVVYWBHIU-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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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)benzonitrile (CID 172915375) is 2-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)benzonitrile is N#Cc1cccc(C(F)(F)F)c1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)benzonitrile?
The InChIKey is GDJGWQVVYWBHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6ClF4N/c15-11-6-8(4-5-12(11)16)13-9(7-20)2-1-3-10(13)14(17,18)19/h1-6H.
What are the key properties of 2-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)benzonitrile?
2-(3-chloro-4-fluorophenyl)-3-(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-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 172915375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).