N-(4-fluorophenyl)-3-oxobutanamide

• ChemBase ID: 229183
• Molecular Formular: C10H10FNO2
• Molecular Mass: 195.1903032
• Monoisotopic Mass: 195.06955679
• SMILES: C(=O)(CC(=O)C)Nc1ccc(F)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)F)CC(=O)C
• InChI: InChI=1S/C10H10FNO2/c1-7(13)6-10(14)12-9-4-2-8(11)3-5-9/h2-5H,6H2,1H3,(H,12,14)
• InChIKey: PCGMZJHAOYYUHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-fluorophenyl)-3-oxobutanamide
• IUPAC Traditional name: N-(4-fluorophenyl)-3-oxobutanamide
• Synonyms: N-(4-Fluoro-phenyl)-3-oxo-butyramide

Database IDs

• CAS Number: 2713-85-1
• MDL Number: MFCD00119546
• PubChem SID: 164285093
• PubChem CID: 1475983

CALCULATED PROPERTIES

• Acid pKa: 10.690891
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5755093
• LogD (pH = 7.4): 1.57529
• Log P: 1.575512
• Molar Refractivity: 51.0326 cm^3
• Polarizability: 18.682297 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 103°C
• Hydrophobicity(logP): 1.203

Product Information

• Purity: 95%