N-(3-fluorophenyl)-3-oxobutanamide

• ChemBase ID: 257574
• Molecular Formular: C10H10FNO2
• Molecular Mass: 195.1903032
• Monoisotopic Mass: 195.06955679
• SMILES: C(=O)(CC(=O)C)Nc1cc(F)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)F)CC(=O)C
• InChI: InChI=1S/C10H10FNO2/c1-7(13)5-10(14)12-9-4-2-3-8(11)6-9/h2-4,6H,5H2,1H3,(H,12,14)
• InChIKey: WNODWKRJSDXRKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-fluorophenyl)-3-oxobutanamide
• IUPAC Traditional name: N-(3-fluorophenyl)-3-oxobutanamide
• Synonyms: N-(3-fluorophenyl)-3-oxobutanamide

Database IDs

• MDL Number: MFCD00232365
• PubChem SID: 164313484
• PubChem CID: 792561

CALCULATED PROPERTIES

• Acid pKa: 10.590742
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5755086
• LogD (pH = 7.4): 1.5752325
• Log P: 1.575512
• Molar Refractivity: 51.0326 cm^3
• Polarizability: 18.682646 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 83°C
• Hydrophobicity(logP): 1.203

Product Information

• Purity: 95%