ethyl 2-chloro-2-[(3-chlorophenyl)formamido]-3,3,3-trifluoropropanoate

• ChemBase编号: 96220
• 分子式: C12H10Cl2F3NO3
• 平均质量: 344.1139096
• 单一同位素质量: 342.99898321
• SMILES: N(C(C(F)(F)F)(C(=O)OCC)Cl)C(=O)c1cc(ccc1)Cl
• Canonical SMILES: CCOC(=O)C(C(F)(F)F)(NC(=O)c1cccc(c1)Cl)Cl
• InChI: InChI=1S/C12H10Cl2F3NO3/c1-2-21-10(20)11(14,12(15,16)17)18-9(19)7-4-3-5-8(13)6-7/h3-6H,2H2,1H3,(H,18,19)
• InChIKey: RRQBMZDUGIMAAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-chloro-2-[(3-chlorophenyl)formamido]-3,3,3-trifluoropropanoate
• IUPAC传统名: ethyl 2-chloro-2-[(3-chlorophenyl)formamido]-3,3,3-trifluoropropanoate
• 别名: ethyl 2-chloro-2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoropropanoate

登记号

• MDL号: MFCD00275968
• PubChem SID: 162082869
• PubChem CID: 587153

理论计算性质

• Acid pKa: 13.800393
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.955608
• LogD (pH = 7.4): 3.9556077
• Log P: 3.955608
• 摩尔折射率: 70.7156 cm^3
• 极化性: 26.586374 Å^3
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true