3-oxo-N-[2-(trifluoromethyl)phenyl]butanamide

• ChemBase ID: 121916
• Molecular Formular: C11H10F3NO2
• Molecular Mass: 245.1978096
• Monoisotopic Mass: 245.06636323
• SMILES: C(c1c(NC(=O)CC(=O)C)cccc1)(F)(F)F
• Canonical SMILES: O=C(Nc1ccccc1C(F)(F)F)CC(=O)C
• InChI: InChI=1S/C11H10F3NO2/c1-7(16)6-10(17)15-9-5-3-2-4-8(9)11(12,13)14/h2-5H,6H2,1H3,(H,15,17)
• InChIKey: VATRWWPJWVCZTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-N-[2-(trifluoromethyl)phenyl]butanamide
• IUPAC Traditional name: 3-oxo-N-[2-(trifluoromethyl)phenyl]butanamide
• Synonyms: 3-oxo-N-(2-(trifluoromethyl)phenyl)butanamide; 3-Oxo-N-(2-trifluoromethyl-phenyl)-butyramide

Database IDs

• CAS Number: 81761-28-6
• MDL Number: MFCD00231302
• PubChem SID: 162216269
• PubChem CID: 366757

CALCULATED PROPERTIES

• Acid pKa: 10.506796
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3106544
• LogD (pH = 7.4): 2.3103194
• Log P: 2.3106587
• Molar Refractivity: 56.7899 cm^3
• Polarizability: 20.212164 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60 - 62°C
• Hydrophobicity(logP): 0.686

Product Information

• Purity: 95%

DETAILS

InterBioScreen - BB_SC-3131

Keno/enol(~4:1)