4-{[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl}butanoic acid

• ChemBase编号: 71528
• 分子式: C12H11ClF3NO3
• 平均质量: 309.6688496
• 单一同位素质量: 309.03795556
• SMILES: C(c1cc(c(cc1)Cl)NC(=O)CCCC(=O)O)(F)(F)F
• Canonical SMILES: O=C(Nc1cc(ccc1Cl)C(F)(F)F)CCCC(=O)O
• InChI: InChI=1S/C12H11ClF3NO3/c13-8-5-4-7(12(14,15)16)6-9(8)17-10(18)2-1-3-11(19)20/h4-6H,1-3H2,(H,17,18)(H,19,20)
• InChIKey: CIAMUHJMDCFJFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl}butanoic acid
• IUPAC传统名: 4-{[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl}butanoic acid
• 别名: 5-{[2-Chloro-5-(trifluoromethyl)phenyl]-amino}-5-oxopentanoic acid

登记号

• PubChem SID: 162103627
• PubChem CID: 4196478

理论计算性质

• Acid pKa: 3.6769552
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1412122
• LogD (pH = 7.4): -0.35233304
• Log P: 2.9622808
• 摩尔折射率: 67.1938 cm^3
• 极化性: 24.57174 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT