3-cyano-4-methyl-2-(trifluoromethyl)benzoyl chloride

C10H5ClF3NO — CID 171028208

IUPAC3-cyano-4-methyl-2-(trifluoromethyl)benzoyl chloride
SMILESCc1ccc(C(=O)Cl)c(C(F)(F)F)c1C#N
InChIInChI=1S/C10H5ClF3NO/c1-5-2-3-6(9(11)16)8(7(5)4-15)10(12,13)14/h2-3H,1H3
InChIKeySFPCCJZUFNJCJC-UHFFFAOYSA-N
MW247.60 g/mol
LogP3.26
Rot. Bonds1

About 3-cyano-4-methyl-2-(trifluoromethyl)benzoyl chloride

3-cyano-4-methyl-2-(trifluoromethyl)benzoyl chloride (PubChem CID 171028208) has the molecular formula C10H5ClF3NO and a molecular weight of 247.60 g/mol. Its IUPAC name is 3-cyano-4-methyl-2-(trifluoromethyl)benzoyl chloride.

Molecular Properties

Compound Name3-cyano-4-methyl-2-(trifluoromethyl)benzoyl chloride
PubChem CID171028208
Molecular FormulaC10H5ClF3NO
Molecular Weight247.60 g/mol
Exact Mass247.00
IUPAC Name3-cyano-4-methyl-2-(trifluoromethyl)benzoyl chloride
SMILESCc1ccc(C(=O)Cl)c(C(F)(F)F)c1C#N
InChIInChI=1S/C10H5ClF3NO/c1-5-2-3-6(9(11)16)8(7(5)4-15)10(12,13)14/h2-3H,1H3
InChIKeySFPCCJZUFNJCJC-UHFFFAOYSA-N
XLogP3.26
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.60
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-cyano-4-methyl-2-(trifluoromethyl)benzoyl 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

3-cyano-2,4-dimethylbenzoyl chloride
CID 171015367
2-cyano-3,4-dimethylbenzoyl chloride
CID 171015286
5-cyano-3-methyl-2-(trifluoromethyl)benzoyl chloride
CID 171028171
6-(2-bromoacetyl)-3-methyl-2-(trifluoromethyl)benzonitrile
CID 171028198
3-cyano-2-fluoro-4-(trifluoromethyl)benzoyl chloride
CID 171017082
3-(2-chloroacetyl)-6-hydroxy-2-(trifluoromethyl)benzonitrile
CID 171019260
3-(2-chloroacetyl)-6-formyl-2-(trifluoromethyl)benzonitrile
CID 171013283
3-cyano-2-formyl-4-(trifluoromethyl)benzoyl chloride
CID 171012287
4-chloro-2-cyano-3-(trifluoromethyl)benzoic acid
CID 118845235
3-cyano-4-fluoro-2-(trifluoromethyl)benzamide
CID 171015989
4-cyano-2-nitro-3-(trifluoromethyl)benzoyl chloride
CID 170996249
3-acetyl-2-chloro-6-(trifluoromethyl)benzonitrile
CID 171008610

Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-methyl-2-(trifluoromethyl)benzoyl chloride?
The IUPAC name of 3-cyano-4-methyl-2-(trifluoromethyl)benzoyl chloride (CID 171028208) is 3-cyano-4-methyl-2-(trifluoromethyl)benzoyl chloride.
What is the SMILES notation for 3-cyano-4-methyl-2-(trifluoromethyl)benzoyl chloride?
The canonical SMILES for 3-cyano-4-methyl-2-(trifluoromethyl)benzoyl chloride is Cc1ccc(C(=O)Cl)c(C(F)(F)F)c1C#N.
What is the InChIKey of 3-cyano-4-methyl-2-(trifluoromethyl)benzoyl chloride?
The InChIKey is SFPCCJZUFNJCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClF3NO/c1-5-2-3-6(9(11)16)8(7(5)4-15)10(12,13)14/h2-3H,1H3.
What are the key properties of 3-cyano-4-methyl-2-(trifluoromethyl)benzoyl chloride?
3-cyano-4-methyl-2-(trifluoromethyl)benzoyl chloride has a molecular weight of 247.60 g/mol, XLogP of 3.26, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-methyl-2-(trifluoromethyl)benzoyl chloride is sourced from PubChem (CID 171028208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).