N-[2-chloro-5-(trifluoromethyl)phenyl]-3-oxobutanamide

• ChemBase ID: 311419
• Molecular Formular: C11H9ClF3NO2
• Molecular Mass: 279.6428696
• Monoisotopic Mass: 279.02739087
• SMILES: C(c1cc(NC(=O)CC(=O)C)c(cc1)Cl)(F)(F)F
• Canonical SMILES: O=C(Nc1cc(ccc1Cl)C(F)(F)F)CC(=O)C
• InChI: InChI=1S/C11H9ClF3NO2/c1-6(17)4-10(18)16-9-5-7(11(13,14)15)2-3-8(9)12/h2-3,5H,4H2,1H3,(H,16,18)
• InChIKey: VZRQBDKLEYQGPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-chloro-5-(trifluoromethyl)phenyl]-3-oxobutanamide
• IUPAC Traditional name: N-[2-chloro-5-(trifluoromethyl)phenyl]-3-oxobutanamide
• Synonyms: N-[2-chloro-5-(trifluoromethyl)phenyl]-3-oxobutanamide

Database IDs

• CAS Number: 585-97-7
• MDL Number: MFCD01001287

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.914698
• LogD (pH = 7.4): 2.914266
• Log P: 2.9147034
• Molar Refractivity: 61.5947 cm^3
• Polarizability: 22.21433 Å^3
• Polar Surface Area: 46.17 Å^2