2-(bromomethyl)-6-(difluoromethyl)benzonitrile

C9H6BrF2N — CID 118810201

IUPAC2-(bromomethyl)-6-(difluoromethyl)benzonitrile
SMILESN#Cc1c(CBr)cccc1C(F)F
InChIInChI=1S/C9H6BrF2N/c10-4-6-2-1-3-7(9(11)12)8(6)5-13/h1-3,9H,4H2
InChIKeyDRCCNZLQJYYDJM-UHFFFAOYSA-N
MW246.05 g/mol
LogP3.39
Rot. Bonds2

About 2-(bromomethyl)-6-(difluoromethyl)benzonitrile

2-(bromomethyl)-6-(difluoromethyl)benzonitrile (PubChem CID 118810201) has the molecular formula C9H6BrF2N and a molecular weight of 246.05 g/mol. Its IUPAC name is 2-(bromomethyl)-6-(difluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-(bromomethyl)-6-(difluoromethyl)benzonitrile
PubChem CID118810201
Molecular FormulaC9H6BrF2N
Molecular Weight246.05 g/mol
Exact Mass244.97
IUPAC Name2-(bromomethyl)-6-(difluoromethyl)benzonitrile
SMILESN#Cc1c(CBr)cccc1C(F)F
InChIInChI=1S/C9H6BrF2N/c10-4-6-2-1-3-7(9(11)12)8(6)5-13/h1-3,9H,4H2
InChIKeyDRCCNZLQJYYDJM-UHFFFAOYSA-N
XLogP3.39
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.05
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-(bromomethyl)-6-(difluoromethyl)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-(bromomethyl)-6-(difluoromethyl)benzonitrile?
The IUPAC name of 2-(bromomethyl)-6-(difluoromethyl)benzonitrile (CID 118810201) is 2-(bromomethyl)-6-(difluoromethyl)benzonitrile.
What is the SMILES notation for 2-(bromomethyl)-6-(difluoromethyl)benzonitrile?
The canonical SMILES for 2-(bromomethyl)-6-(difluoromethyl)benzonitrile is N#Cc1c(CBr)cccc1C(F)F.
What is the InChIKey of 2-(bromomethyl)-6-(difluoromethyl)benzonitrile?
The InChIKey is DRCCNZLQJYYDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF2N/c10-4-6-2-1-3-7(9(11)12)8(6)5-13/h1-3,9H,4H2.
What are the key properties of 2-(bromomethyl)-6-(difluoromethyl)benzonitrile?
2-(bromomethyl)-6-(difluoromethyl)benzonitrile has a molecular weight of 246.05 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-6-(difluoromethyl)benzonitrile is sourced from PubChem (CID 118810201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).