ethyl 2-(4-amino-3-methylphenyl)-3,3,3-trifluoro-2-hydroxypropanoate

• ChemBase编号: 121902
• 分子式: C12H14F3NO3
• 平均质量: 277.2396696
• 单一同位素质量: 277.09257797
• SMILES: C(C(F)(F)F)(c1cc(c(cc1)N)C)(C(=O)OCC)O
• Canonical SMILES: CCOC(=O)C(C(F)(F)F)(c1ccc(c(c1)C)N)O
• InChI: InChI=1S/C12H14F3NO3/c1-3-19-10(17)11(18,12(13,14)15)8-4-5-9(16)7(2)6-8/h4-6,18H,3,16H2,1-2H3
• InChIKey: UOQRJDYIYVMTQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(4-amino-3-methylphenyl)-3,3,3-trifluoro-2-hydroxypropanoate
• IUPAC传统名: ethyl 2-(4-amino-3-methylphenyl)-3,3,3-trifluoro-2-hydroxypropanoate
• 别名: ethyl 2-(4-amino-3-methylphenyl)-3,3,3-trifluoro-2-hydroxypropanoate

登记号

• PubChem SID: 162216255
• PubChem CID: 2802281

理论计算性质

• Acid pKa: 8.48949
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1067812
• LogD (pH = 7.4): 2.0800555
• Log P: 2.1140873
• 摩尔折射率: 63.3779 cm^3
• 极化性: 23.270945 Å^3
• 极化表面积: 72.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true