2-cyano-N-(2,4-difluorophenyl)acetamide

• ChemBase ID: 231273
• Molecular Formular: C9H6F2N2O
• Molecular Mass: 196.1535464
• Monoisotopic Mass: 196.04481926
• SMILES: N(c1c(cc(cc1)F)F)C(=O)CC#N
• Canonical SMILES: N#CCC(=O)Nc1ccc(cc1F)F
• InChI: InChI=1S/C9H6F2N2O/c10-6-1-2-8(7(11)5-6)13-9(14)3-4-12/h1-2,5H,3H2,(H,13,14)
• InChIKey: HRYUCAHUDHPLDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-N-(2,4-difluorophenyl)acetamide
• IUPAC Traditional name: 2-cyano-N-(2,4-difluorophenyl)acetamide
• Synonyms: 2-Cyano-N-(2,4-difluoro-phenyl)-acetamide

Database IDs

• MDL Number: MFCD00116881
• PubChem SID: 164287183
• PubChem CID: 737512

CALCULATED PROPERTIES

• Acid pKa: 9.031564
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4464098
• LogD (pH = 7.4): 1.4365195
• Log P: 1.4465374
• Molar Refractivity: 46.6772 cm^3
• Polarizability: 16.430134 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.467

Product Information

• Purity: 95%