ethyl 2-chloro-2-[(2,4-dichlorophenyl)formamido]-3,3,3-trifluoropropanoate

• ChemBase编号: 96233
• 分子式: C12H9Cl3F3NO3
• 平均质量: 378.5589696
• 单一同位素质量: 376.96001085
• SMILES: N(C(C(F)(F)F)(C(=O)OCC)Cl)C(=O)c1c(cc(cc1)Cl)Cl
• Canonical SMILES: CCOC(=O)C(C(F)(F)F)(NC(=O)c1ccc(cc1Cl)Cl)Cl
• InChI: InChI=1S/C12H9Cl3F3NO3/c1-2-22-10(21)11(15,12(16,17)18)19-9(20)7-4-3-6(13)5-8(7)14/h3-5H,2H2,1H3,(H,19,20)
• InChIKey: VUUNEWFAARABGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-chloro-2-[(2,4-dichlorophenyl)formamido]-3,3,3-trifluoropropanoate
• IUPAC传统名: ethyl 2-chloro-2-[(2,4-dichlorophenyl)formamido]-3,3,3-trifluoropropanoate
• 别名: ethyl 2-chloro-2-[(2,4-dichlorobenzoyl)amino]-3,3,3-trifluoropropanoate

登记号

• MDL号: MFCD00278015
• PubChem SID: 162082882
• PubChem CID: 2781181

理论计算性质

• Acid pKa: 12.842123
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.5596523
• LogD (pH = 7.4): 4.5596514
• Log P: 4.559653
• 摩尔折射率: 75.5204 cm^3
• 极化性: 28.610159 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