4-acetyl-3-chloro-2-fluorobenzonitrile

C9H5ClFNO — CID 171005373

IUPAC4-acetyl-3-chloro-2-fluorobenzonitrile
SMILESCC(=O)c1ccc(C#N)c(F)c1Cl
InChIInChI=1S/C9H5ClFNO/c1-5(13)7-3-2-6(4-12)9(11)8(7)10/h2-3H,1H3
InChIKeyORLOJTZQPIORBU-UHFFFAOYSA-N
MW197.60 g/mol
LogP2.55
Rot. Bonds1

About 4-acetyl-3-chloro-2-fluorobenzonitrile

4-acetyl-3-chloro-2-fluorobenzonitrile (PubChem CID 171005373) has the molecular formula C9H5ClFNO and a molecular weight of 197.60 g/mol. Its IUPAC name is 4-acetyl-3-chloro-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-acetyl-3-chloro-2-fluorobenzonitrile
PubChem CID171005373
Molecular FormulaC9H5ClFNO
Molecular Weight197.60 g/mol
Exact Mass197.00
IUPAC Name4-acetyl-3-chloro-2-fluorobenzonitrile
SMILESCC(=O)c1ccc(C#N)c(F)c1Cl
InChIInChI=1S/C9H5ClFNO/c1-5(13)7-3-2-6(4-12)9(11)8(7)10/h2-3H,1H3
InChIKeyORLOJTZQPIORBU-UHFFFAOYSA-N
XLogP2.55
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.60
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-acetyl-3-chloro-2-fluorobenzonitrile 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

4-acetyl-2-fluoro-3-methylbenzonitrile
CID 131525272
4-acetyl-3-chloro-2-iodobenzonitrile
CID 171009684
4-acetyl-2-amino-3-fluorobenzonitrile
CID 171010535
4-acetyl-2-chloro-3-nitrobenzonitrile
CID 171005408
5-acetyl-2-chloro-4-fluorobenzonitrile
CID 171005519
4-cyano-3-fluoro-2-iodobenzoyl chloride
CID 171022102
3-acetyl-2-chloro-6-(trifluoromethyl)benzonitrile
CID 171008610
3-acetyl-2-chloro-4-hydroxybenzonitrile
CID 171008953
2,3-dichloro-4-cyanobenzoic acid
CID 123228484
1-(2-chloro-4-ethoxy-3-fluorophenyl)ethanone
CID 130752787
3-acetyl-2-fluoro-4-(trifluoromethyl)benzonitrile
CID 131614862
4-acetyl-3-amino-2-hydroxybenzonitrile
CID 171012109

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3-chloro-2-fluorobenzonitrile?
The IUPAC name of 4-acetyl-3-chloro-2-fluorobenzonitrile (CID 171005373) is 4-acetyl-3-chloro-2-fluorobenzonitrile.
What is the SMILES notation for 4-acetyl-3-chloro-2-fluorobenzonitrile?
The canonical SMILES for 4-acetyl-3-chloro-2-fluorobenzonitrile is CC(=O)c1ccc(C#N)c(F)c1Cl.
What is the InChIKey of 4-acetyl-3-chloro-2-fluorobenzonitrile?
The InChIKey is ORLOJTZQPIORBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClFNO/c1-5(13)7-3-2-6(4-12)9(11)8(7)10/h2-3H,1H3.
What are the key properties of 4-acetyl-3-chloro-2-fluorobenzonitrile?
4-acetyl-3-chloro-2-fluorobenzonitrile has a molecular weight of 197.60 g/mol, XLogP of 2.55, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3-chloro-2-fluorobenzonitrile is sourced from PubChem (CID 171005373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).