methyl 3,3,3-trifluoro-2-(2-fluoroacetamido)-2-hydroxypropanoate

• ChemBase编号: 96238
• 分子式: C6H7F4NO4
• 平均质量: 233.1176928
• 单一同位素质量: 233.03112059
• SMILES: N(C(C(F)(F)F)(C(=O)OC)O)C(=O)CF
• Canonical SMILES: FCC(=O)NC(C(F)(F)F)(C(=O)OC)O
• InChI: InChI=1S/C6H7F4NO4/c1-15-4(13)5(14,6(8,9)10)11-3(12)2-7/h14H,2H2,1H3,(H,11,12)
• InChIKey: DNTHFIRHWBBQKH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00278029
• PubChem SID: 162082887
• PubChem CID: 2781194

理论计算性质

• Acid pKa: 5.866935
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.11499523
• LogD (pH = 7.4): -1.0076429
• Log P: 0.02066653
• 摩尔折射率: 36.9642 cm^3
• 极化性: 14.413901 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true