ethyl 2-(2-chloroacetamido)-3,3,3-trifluoro-2-hydroxypropanoate hydrate

• ChemBase编号: 96215
• 分子式: C7H11ClF3NO5
• 平均质量: 281.6141496
• 单一同位素质量: 281.0277848
• SMILES: N(C(C(F)(F)F)(C(=O)OCC)O)C(=O)CCl.O
• Canonical SMILES: CCOC(=O)C(C(F)(F)F)(NC(=O)CCl)O.O
• InChI: InChI=1S/C7H9ClF3NO4.H2O/c1-2-16-5(14)6(15,7(9,10)11)12-4(13)3-8;/h15H,2-3H2,1H3,(H,12,13);1H2
• InChIKey: QKLHFKMDBNNAQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(2-chloroacetamido)-3,3,3-trifluoro-2-hydroxypropanoate hydrate
• IUPAC传统名: ethyl 2-(2-chloroacetamido)-3,3,3-trifluoro-2-hydroxypropanoate hydrate
• 别名: ethyl 2-[(2-chloroacetyl)amino]-3,3,3-trifluoro-2-hydroxypropanoate hydrate

登记号

• MDL号: MFCD00275954
• PubChem SID: 162082864
• PubChem CID: 2781154

理论计算性质

• Acid pKa: 5.9616427
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7277862
• LogD (pH = 7.4): -0.1692231
• Log P: 0.84097457
• 摩尔折射率: 46.4559 cm^3
• 极化性: 18.1057 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