ethyl 2-chloro-3,3,3-trifluoro-2-{[3-(trifluoromethyl)phenyl]formamido}propanoate

• ChemBase编号: 96236
• 分子式: C13H10ClF6NO3
• 平均质量: 377.6668192
• 单一同位素质量: 377.02534019
• SMILES: N(C(C(F)(F)F)(C(=O)OCC)Cl)C(=O)c1cc(ccc1)C(F)(F)F
• Canonical SMILES: CCOC(=O)C(C(F)(F)F)(NC(=O)c1cccc(c1)C(F)(F)F)Cl
• InChI: InChI=1S/C13H10ClF6NO3/c1-2-24-10(23)11(14,13(18,19)20)21-9(22)7-4-3-5-8(6-7)12(15,16)17/h3-6H,2H2,1H3,(H,21,22)
• InChIKey: BPKQIAFJHQFQMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-chloro-3,3,3-trifluoro-2-{[3-(trifluoromethyl)phenyl]formamido}propanoate
• IUPAC传统名: ethyl 2-chloro-3,3,3-trifluoro-2-{[3-(trifluoromethyl)phenyl]formamido}propanoate
• 别名: ethyl 2-chloro-3,3,3-trifluoro-2-{[3-(trifluoromethyl)benzoyl]amino}propanoate

登记号

• MDL号: MFCD00278018
• PubChem SID: 162082885
• PubChem CID: 2781189

理论计算性质

• Acid pKa: 13.816801
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.2294116
• LogD (pH = 7.4): 4.2294116
• Log P: 4.2294116
• 摩尔折射率: 71.8845 cm^3
• 极化性: 26.212427 Å^3
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true