ethyl 2-chloro-2-[(2,6-difluorophenyl)formamido]-3,3,3-trifluoropropanoate

• ChemBase编号: 96235
• 分子式: C12H9ClF5NO3
• 平均质量: 345.649776
• 单一同位素质量: 345.01911193
• SMILES: N(C(C(F)(F)F)(C(=O)OCC)Cl)C(=O)c1c(cccc1F)F
• Canonical SMILES: CCOC(=O)C(C(F)(F)F)(NC(=O)c1c(F)cccc1F)Cl
• InChI: InChI=1S/C12H9ClF5NO3/c1-2-22-10(21)11(13,12(16,17)18)19-9(20)8-6(14)4-3-5-7(8)15/h3-5H,2H2,1H3,(H,19,20)
• InChIKey: BYMHMKQKKMCNJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-chloro-2-[(2,6-difluorophenyl)formamido]-3,3,3-trifluoropropanoate
• IUPAC传统名: ethyl 2-chloro-2-[(2,6-difluorophenyl)formamido]-3,3,3-trifluoropropanoate
• 别名: ethyl 2-chloro-2-[(2,6-difluorobenzoyl)amino]-3,3,3-trifluoropropanoate

登记号

• MDL号: MFCD00278017
• PubChem SID: 162082884
• PubChem CID: 2781186

理论计算性质

• Acid pKa: 11.197502
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6369662
• LogD (pH = 7.4): 3.6369057
• Log P: 3.6369672
• 摩尔折射率: 66.3436 cm^3
• 极化性: 24.428833 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