2-bromo-6-chloro-4-(trifluoromethyl)benzonitrile

C8H2BrClF3N — CID 71060016

IUPAC2-bromo-6-chloro-4-(trifluoromethyl)benzonitrile
SMILESN#Cc1c(Cl)cc(C(F)(F)F)cc1Br
InChIInChI=1S/C8H2BrClF3N/c9-6-1-4(8(11,12)13)2-7(10)5(6)3-14/h1-2H
InChIKeyFXQOFAHPEMXUOB-UHFFFAOYSA-N
MW284.46 g/mol
LogP3.99
Rot. Bonds

About 2-bromo-6-chloro-4-(trifluoromethyl)benzonitrile

2-bromo-6-chloro-4-(trifluoromethyl)benzonitrile (PubChem CID 71060016) has the molecular formula C8H2BrClF3N and a molecular weight of 284.46 g/mol. Its IUPAC name is 2-bromo-6-chloro-4-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-bromo-6-chloro-4-(trifluoromethyl)benzonitrile
PubChem CID71060016
Molecular FormulaC8H2BrClF3N
Molecular Weight284.46 g/mol
Exact Mass282.90
IUPAC Name2-bromo-6-chloro-4-(trifluoromethyl)benzonitrile
SMILESN#Cc1c(Cl)cc(C(F)(F)F)cc1Br
InChIInChI=1S/C8H2BrClF3N/c9-6-1-4(8(11,12)13)2-7(10)5(6)3-14/h1-2H
InChIKeyFXQOFAHPEMXUOB-UHFFFAOYSA-N
XLogP3.99
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.46
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-bromo-6-chloro-4-(trifluoromethyl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-chloro-4-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-bromo-6-chloro-4-(trifluoromethyl)benzonitrile (CID 71060016) is 2-bromo-6-chloro-4-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-bromo-6-chloro-4-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-bromo-6-chloro-4-(trifluoromethyl)benzonitrile is N#Cc1c(Cl)cc(C(F)(F)F)cc1Br.
What is the InChIKey of 2-bromo-6-chloro-4-(trifluoromethyl)benzonitrile?
The InChIKey is FXQOFAHPEMXUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2BrClF3N/c9-6-1-4(8(11,12)13)2-7(10)5(6)3-14/h1-2H.
What are the key properties of 2-bromo-6-chloro-4-(trifluoromethyl)benzonitrile?
2-bromo-6-chloro-4-(trifluoromethyl)benzonitrile has a molecular weight of 284.46 g/mol, XLogP of 3.99, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-chloro-4-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 71060016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).