4-(4-chlorophenyl)-N-(2,2,2-trifluoroethyl)butanamide

• ChemBase ID: 660389
• Molecular Formular: C12H13ClF3NO
• Molecular Mass: 279.6859296
• Monoisotopic Mass: 279.06377638
• SMILES: C(CNC(=O)CCCc1ccc(Cl)cc1)(F)(F)F
• Canonical SMILES: O=C(NCC(F)(F)F)CCCc1ccc(cc1)Cl
• InChI: InChI=1S/C12H13ClF3NO/c13-10-6-4-9(5-7-10)2-1-3-11(18)17-8-12(14,15)16/h4-7H,1-3,8H2,(H,17,18)
• InChIKey: RNQBQHGLHXTYRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-N-(2,2,2-trifluoroethyl)butanamide
• IUPAC Traditional name: 4-(4-chlorophenyl)-N-(2,2,2-trifluoroethyl)butanamide
• Synonyms: 4-(4-chlorophenyl)-N-(2,2,2-trifluoroethyl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.204393
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4759297
• LogD (pH = 7.4): 3.4700212
• Log P: 3.4760058
• Molar Refractivity: 63.5414 cm^3
• Polarizability: 23.829586 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 3.47
• LOG S: -4.2
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 6