2-cyano-4,6-difluorobenzoyl chloride

C8H2ClF2NO — CID 131072058

IUPAC2-cyano-4,6-difluorobenzoyl chloride
SMILESN#Cc1cc(F)cc(F)c1C(=O)Cl
InChIInChI=1S/C8H2ClF2NO/c9-8(13)7-4(3-12)1-5(10)2-6(7)11/h1-2H
InChIKeyFJJIALWRNYCONZ-UHFFFAOYSA-N
MW201.56 g/mol
LogP2.22
Rot. Bonds1

About 2-cyano-4,6-difluorobenzoyl chloride

2-cyano-4,6-difluorobenzoyl chloride (PubChem CID 131072058) has the molecular formula C8H2ClF2NO and a molecular weight of 201.56 g/mol. Its IUPAC name is 2-cyano-4,6-difluorobenzoyl chloride.

Molecular Properties

Compound Name2-cyano-4,6-difluorobenzoyl chloride
PubChem CID131072058
Molecular FormulaC8H2ClF2NO
Molecular Weight201.56 g/mol
Exact Mass200.98
IUPAC Name2-cyano-4,6-difluorobenzoyl chloride
SMILESN#Cc1cc(F)cc(F)c1C(=O)Cl
InChIInChI=1S/C8H2ClF2NO/c9-8(13)7-4(3-12)1-5(10)2-6(7)11/h1-2H
InChIKeyFJJIALWRNYCONZ-UHFFFAOYSA-N
XLogP2.22
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.56
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-cyano-4,6-difluorobenzoyl chloride with MolForge

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

Launch Full Analysis

Related Compounds

2-(chloromethyl)-6-cyano-4-fluorobenzoic acid
CID 131051901
2-bromo-6-cyano-4-fluorobenzoic acid
CID 119007082
2,3,5-trifluorobenzonitrile
CID 2776998
2-(3,3-difluoropyrrolidine-1-carbonyl)-3,5-difluorobenzonitrile
CID 135305016
N-(5-chloro-2-cyanophenyl)-2,4,6-trifluorobenzamide
CID 65098727
2-acetyl-3-ethyl-5-fluorobenzonitrile
CID 131325161
2-acetyl-5-bromo-3-fluorobenzonitrile
CID 171008894
5-fluoro-3-formyl-2-hydroxybenzonitrile
CID 130063153
6-bromo-4-cyano-2-(difluoromethyl)pyridine-3-carbonyl chloride
CID 134677832
3-cyano-2-fluoro-6-methoxybenzoyl chloride
CID 171022041
2-cyano-4-nitro-6-(trifluoromethyl)benzoyl chloride
CID 170996328
methyl 2-(aminomethyl)-6-cyano-4-fluorobenzoate
CID 131470650

Frequently Asked Questions

What is the IUPAC name of 2-cyano-4,6-difluorobenzoyl chloride?
The IUPAC name of 2-cyano-4,6-difluorobenzoyl chloride (CID 131072058) is 2-cyano-4,6-difluorobenzoyl chloride.
What is the SMILES notation for 2-cyano-4,6-difluorobenzoyl chloride?
The canonical SMILES for 2-cyano-4,6-difluorobenzoyl chloride is N#Cc1cc(F)cc(F)c1C(=O)Cl.
What is the InChIKey of 2-cyano-4,6-difluorobenzoyl chloride?
The InChIKey is FJJIALWRNYCONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2ClF2NO/c9-8(13)7-4(3-12)1-5(10)2-6(7)11/h1-2H.
What are the key properties of 2-cyano-4,6-difluorobenzoyl chloride?
2-cyano-4,6-difluorobenzoyl chloride has a molecular weight of 201.56 g/mol, XLogP of 2.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-4,6-difluorobenzoyl chloride is sourced from PubChem (CID 131072058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).