3-oxo-N-[4-(trifluoromethoxy)phenyl]butanamide

• ChemBase ID: 250749
• Molecular Formular: C11H10F3NO3
• Molecular Mass: 261.1972096
• Monoisotopic Mass: 261.06127785
• SMILES: C(Oc1ccc(NC(=O)CC(=O)C)cc1)(F)(F)F
• Canonical SMILES: O=C(Nc1ccc(cc1)OC(F)(F)F)CC(=O)C
• InChI: InChI=1S/C11H10F3NO3/c1-7(16)6-10(17)15-8-2-4-9(5-3-8)18-11(12,13)14/h2-5H,6H2,1H3,(H,15,17)
• InChIKey: SSDNYLPSAKMNOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-N-[4-(trifluoromethoxy)phenyl]butanamide
• IUPAC Traditional name: 3-oxo-N-[4-(trifluoromethoxy)phenyl]butanamide
• Synonyms: 3-oxo-N-[4-(trifluoromethoxy)phenyl]butanamide

Database IDs

• MDL Number: MFCD08271787
• PubChem SID: 164306659
• PubChem CID: 7131453

CALCULATED PROPERTIES

• Acid pKa: 10.715368
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.863919
• LogD (pH = 7.4): 2.8637118
• Log P: 2.8639216
• Molar Refractivity: 53.8865 cm^3
• Polarizability: 20.999897 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.986

Product Information

• Purity: 95%