bis(ethyl 3,3,3-trifluoro-2-(2-fluoroacetamido)-2-hydroxypropanoate) hydrate

• ChemBase编号: 96221
• 分子式: C14H20F8N2O9
• 平均质量: 512.3038256
• 单一同位素质量: 512.10410599
• SMILES: N(C(C(F)(F)F)(C(=O)OCC)O)C(=O)CF.N(C(C(F)(F)F)(C(=O)OCC)O)C(=O)CF.O
• Canonical SMILES: CCOC(=O)C(C(F)(F)F)(NC(=O)CF)O.CCOC(=O)C(C(F)(F)F)(NC(=O)CF)O.O
• InChI: InChI=1S/2C7H9F4NO4.H2O/c2*1-2-16-5(14)6(15,7(9,10)11)12-4(13)3-8;/h2*15H,2-3H2,1H3,(H,12,13);1H2
• InChIKey: KEGSDZFNEDTAFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: bis(ethyl 3,3,3-trifluoro-2-(2-fluoroacetamido)-2-hydroxypropanoate) hydrate
• IUPAC传统名: bis(ethyl 3,3,3-trifluoro-2-(2-fluoroacetamido)-2-hydroxypropanoate) hydrate
• 别名: ethyl 3,3,3-trifluoro-2-[(2-fluoroacetyl)amino]-2-hydroxypropanoate hemihydrate

登记号

• MDL号: MFCD00275996
• PubChem SID: 162082870
• PubChem CID: 2781160

理论计算性质

• Acid pKa: 6.026124
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.27773827
• LogD (pH = 7.4): -0.6193884
• Log P: 0.3774745
• 摩尔折射率: 41.7128 cm^3
• 极化性: 16.132376 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false