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

• ChemBase ID: 98909
• Molecular Formular: C11H10F3NO2
• Molecular Mass: 245.1978096
• Monoisotopic Mass: 245.06636323
• SMILES: N(c1cc(ccc1)C(F)(F)F)C(=O)CC(=O)C
• Canonical SMILES: O=C(Nc1cccc(c1)C(F)(F)F)CC(=O)C
• InChI: InChI=1S/C11H10F3NO2/c1-7(16)5-10(17)15-9-4-2-3-8(6-9)11(12,13)14/h2-4,6H,5H2,1H3,(H,15,17)
• InChIKey: YOTPJLYOOXQHKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 785-74-0
• MDL Number: MFCD00201876
• PubChem SID: 162105195
• PubChem CID: 744366

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 10.6438055
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3106556
• LogD (pH = 7.4): 2.3104112
• Log P: 2.3106587
• Molar Refractivity: 56.7899 cm^3
• Polarizability: 20.21149 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.136

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%