N-(2-fluorophenyl)-3-oxobutanamide

• ChemBase ID: 251122
• Molecular Formular: C10H10FNO2
• Molecular Mass: 195.1903032
• Monoisotopic Mass: 195.06955679
• SMILES: C(=O)(Nc1c(F)cccc1)CC(=O)C
• Canonical SMILES: O=C(Nc1ccccc1F)CC(=O)C
• InChI: InChI=1S/C10H10FNO2/c1-7(13)6-10(14)12-9-5-3-2-4-8(9)11/h2-5H,6H2,1H3,(H,12,14)
• InChIKey: SNNJOLBZQNBODQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-fluorophenyl)-3-oxobutanamide
• IUPAC Traditional name: N-(2-fluorophenyl)-3-oxobutanamide
• Synonyms: N-(2-fluorophenyl)-3-oxobutanamide

Database IDs

• CAS Number: 5279-85-6
• MDL Number: MFCD00661533
• PubChem SID: 164307032
• PubChem CID: 763281

CALCULATED PROPERTIES

• Acid pKa: 10.351015
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.575506
• LogD (pH = 7.4): 1.5750275
• Log P: 1.575512
• Molar Refractivity: 51.0326 cm^3
• Polarizability: 18.683222 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 77°C
• Hydrophobicity(logP): 0.603

Product Information

• Purity: 95%