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

• ChemBase编号: 311419
• 分子式: C11H9ClF3NO2
• 平均质量: 279.6428696
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: N-[2-chloro-5-(trifluoromethyl)phenyl]-3-oxobutanamide
• IUPAC传统名: N-[2-chloro-5-(trifluoromethyl)phenyl]-3-oxobutanamide
• 别名: N-[2-chloro-5-(trifluoromethyl)phenyl]-3-oxobutanamide

登记号

• CAS号: 585-97-7
• MDL号: MFCD01001287

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.914698
• LogD (pH = 7.4): 2.914266
• Log P: 2.9147034
• 摩尔折射率: 61.5947 cm^3
• 极化性: 22.21433 Å^3
• 极化表面积: 46.17 Å^2