2-chloro-N-(2-cyano-3-fluorophenyl)acetamide

• ChemBase ID: 96293
• Molecular Formular: C9H6ClFN2O
• Molecular Mass: 212.6081432
• Monoisotopic Mass: 212.01526872
• SMILES: N(c1c(c(ccc1)F)C#N)C(=O)CCl
• Canonical SMILES: Fc1cccc(c1C#N)NC(=O)CCl
• InChI: InChI=1S/C9H6ClFN2O/c10-4-9(14)13-8-3-1-2-7(11)6(8)5-12/h1-3H,4H2,(H,13,14)
• InChIKey: QDQIGKUKBSXIMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2-cyano-3-fluorophenyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(2-cyano-3-fluorophenyl)acetamide
• Synonyms: N1-(2-cyano-3-fluorophenyl)-2-chloroacetamide

Database IDs

• MDL Number: MFCD00276371
• PubChem SID: 162082942
• PubChem CID: 2781266

CALCULATED PROPERTIES

• Acid pKa: 11.845585
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.747098
• LogD (pH = 7.4): 1.7470833
• Log P: 1.7470981
• Molar Refractivity: 51.6122 cm^3
• Polarizability: 18.668076 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true