ethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoroacetamido)propanoate

• ChemBase编号: 96232
• 分子式: C7H7F6NO4
• 平均质量: 283.1251992
• 单一同位素质量: 283.02792703
• SMILES: N(C(C(F)(F)F)(C(=O)OCC)O)C(=O)C(F)(F)F
• Canonical SMILES: CCOC(=O)C(C(F)(F)F)(NC(=O)C(F)(F)F)O
• InChI: InChI=1S/C7H7F6NO4/c1-2-18-4(16)5(17,7(11,12)13)14-3(15)6(8,9)10/h17H,2H2,1H3,(H,14,15)
• InChIKey: RZWSTPBCQMBLEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoroacetamido)propanoate
• IUPAC传统名: ethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoroacetamido)propanoate
• 别名: ethyl 3,3,3-trifluoro-2-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]propanoate

登记号

• MDL号: MFCD00278007
• PubChem SID: 162082881
• PubChem CID: 2781180

理论计算性质

• Acid pKa: 1.8705953
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.49081615
• LogD (pH = 7.4): 0.30314198
• Log P: 1.4359593
• 摩尔折射率: 42.7129 cm^3
• 极化性: 16.252941 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true