[3-(aminomethyl)-5-(trifluoromethyl)phenyl]boronic acid

• ChemBase编号: 310110
• 分子式: C8H9BF3NO2
• 平均质量: 218.9687696
• 单一同位素质量: 219.06784359
• SMILES: C(c1cc(B(O)O)cc(c1)CN)(F)(F)F
• Canonical SMILES: NCc1cc(cc(c1)C(F)(F)F)B(O)O
• InChI: InChI=1S/C8H9BF3NO2/c10-8(11,12)6-1-5(4-13)2-7(3-6)9(14)15/h1-3,14-15H,4,13H2
• InChIKey: FYAMICWNHSSFPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(aminomethyl)-5-(trifluoromethyl)phenyl]boronic acid
• IUPAC传统名: 3-(aminomethyl)-5-(trifluoromethyl)phenylboronic acid
• 别名: [3-(aminomethyl)-5-(trifluoromethyl)phenyl]boronic acid

理论计算性质

• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.5739493
• LogD (pH = 7.4): -0.09235425
• Log P: 0.72123736
• 摩尔折射率: 45.0506 cm^3
• 极化性: 18.088026 Å^3
• 极化表面积: 66.48 Å^2