N-(3,4-difluorophenyl)-3-oxobutanamide

• ChemBase ID: 230841
• Molecular Formular: C10H9F2NO2
• Molecular Mass: 213.1807664
• Monoisotopic Mass: 213.06013497
• SMILES: C(=O)(CC(=O)C)Nc1cc(c(cc1)F)F
• Canonical SMILES: O=C(Nc1ccc(c(c1)F)F)CC(=O)C
• InChI: InChI=1S/C10H9F2NO2/c1-6(14)4-10(15)13-7-2-3-8(11)9(12)5-7/h2-3,5H,4H2,1H3,(H,13,15)
• InChIKey: KONWBQBDOHKZAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-difluorophenyl)-3-oxobutanamide
• IUPAC Traditional name: N-(3,4-difluorophenyl)-3-oxobutanamide
• Synonyms: N-(3,4-Difluoro-phenyl)-3-oxo-butyramide

Database IDs

• MDL Number: MFCD00810466
• PubChem SID: 164286751
• PubChem CID: 763012

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 10.529837
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.71821
• LogD (pH = 7.4): 1.7178923
• Log P: 1.718214
• Molar Refractivity: 51.249 cm^3
• Polarizability: 18.477083 Å^3
• Polar Surface Area: 46.17 Å^2

PROPERTIES

Physical Property

• Melting Point: 92 - 94°C
• Hydrophobicity(logP): 1.366

Product Information

• Purity: 95%