N-[(4-fluorophenyl)methyl]-3-oxobutanamide

• ChemBase ID: 310725
• Molecular Formular: C11H12FNO2
• Molecular Mass: 209.2168832
• Monoisotopic Mass: 209.08520685
• SMILES: C(=O)(CC(=O)C)NCc1ccc(F)cc1
• Canonical SMILES: O=C(CC(=O)C)NCc1ccc(cc1)F
• InChI: InChI=1S/C11H12FNO2/c1-8(14)6-11(15)13-7-9-2-4-10(12)5-3-9/h2-5H,6-7H2,1H3,(H,13,15)
• InChIKey: KXWOJMGFAXNTEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-fluorophenyl)methyl]-3-oxobutanamide
• IUPAC Traditional name: N-[(4-fluorophenyl)methyl]-3-oxobutanamide
• Synonyms: N-(4-fluorobenzyl)-3-oxobutanamide

Database IDs

• CAS Number: 116475-94-6
• MDL Number: MFCD00811434

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2824152
• LogD (pH = 7.4): 1.2822862
• Log P: 1.2824167
• Molar Refractivity: 54.0868 cm^3
• Polarizability: 20.517334 Å^3
• Polar Surface Area: 46.17 Å^2