3-acetyl-2-chloro-6-(trifluoromethyl)benzonitrile

C10H5ClF3NO — CID 171008610

IUPAC3-acetyl-2-chloro-6-(trifluoromethyl)benzonitrile
SMILESCC(=O)c1ccc(C(F)(F)F)c(C#N)c1Cl
InChIInChI=1S/C10H5ClF3NO/c1-5(16)6-2-3-8(10(12,13)14)7(4-15)9(6)11/h2-3H,1H3
InChIKeyPNWSXLXQAQCGJG-UHFFFAOYSA-N
MW247.60 g/mol
LogP3.43
Rot. Bonds1

About 3-acetyl-2-chloro-6-(trifluoromethyl)benzonitrile

3-acetyl-2-chloro-6-(trifluoromethyl)benzonitrile (PubChem CID 171008610) has the molecular formula C10H5ClF3NO and a molecular weight of 247.60 g/mol. Its IUPAC name is 3-acetyl-2-chloro-6-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-acetyl-2-chloro-6-(trifluoromethyl)benzonitrile
PubChem CID171008610
Molecular FormulaC10H5ClF3NO
Molecular Weight247.60 g/mol
Exact Mass247.00
IUPAC Name3-acetyl-2-chloro-6-(trifluoromethyl)benzonitrile
SMILESCC(=O)c1ccc(C(F)(F)F)c(C#N)c1Cl
InChIInChI=1S/C10H5ClF3NO/c1-5(16)6-2-3-8(10(12,13)14)7(4-15)9(6)11/h2-3H,1H3
InChIKeyPNWSXLXQAQCGJG-UHFFFAOYSA-N
XLogP3.43
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 ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-acetyl-2-chloro-6-(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

Related Compounds

3-acetyl-2-formyl-6-(trifluoromethyl)benzonitrile
CID 171012559
6-acetyl-2-chloro-3-(trifluoromethoxy)benzonitrile
CID 171004647
3-cyano-2-fluoro-4-(trifluoromethyl)benzoyl chloride
CID 171017082
6-acetyl-2-chloro-3-iodobenzonitrile
CID 171009930
ethyl 3-chloro-2-cyano-4-(trifluoromethyl)benzoate
CID 134651109
3-cyano-2-fluoro-4-(trifluoromethyl)benzamide
CID 171015886
6-acetyl-3-chloro-2-hydroxybenzonitrile
CID 171008954
1-[3-chloro-2-(difluoromethyl)-4-(trifluoromethyl)phenyl]ethanone
CID 171009956
3-cyano-2-formyl-4-(trifluoromethyl)benzoyl chloride
CID 171012287
4-acetyl-3-chloro-2-fluorobenzonitrile
CID 171005373
2-acetyl-3-nitro-6-(trifluoromethyl)benzonitrile
CID 170996042
6-acetyl-3-fluoro-2-iodobenzonitrile
CID 171021340

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2-chloro-6-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-acetyl-2-chloro-6-(trifluoromethyl)benzonitrile (CID 171008610) is 3-acetyl-2-chloro-6-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-acetyl-2-chloro-6-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-acetyl-2-chloro-6-(trifluoromethyl)benzonitrile is CC(=O)c1ccc(C(F)(F)F)c(C#N)c1Cl.
What is the InChIKey of 3-acetyl-2-chloro-6-(trifluoromethyl)benzonitrile?
The InChIKey is PNWSXLXQAQCGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClF3NO/c1-5(16)6-2-3-8(10(12,13)14)7(4-15)9(6)11/h2-3H,1H3.
What are the key properties of 3-acetyl-2-chloro-6-(trifluoromethyl)benzonitrile?
3-acetyl-2-chloro-6-(trifluoromethyl)benzonitrile has a molecular weight of 247.60 g/mol, XLogP of 3.43, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2-chloro-6-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 171008610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).