4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine

• ChemBase编号: 802045
• 分子式: C11H14BF3N2O2
• 平均质量: 274.0472696
• 单一同位素质量: 274.11004276
• SMILES: c1c(nc(nc1)C(F)(F)F)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: FC(c1nccc(n1)B1OC(C(O1)(C)C)(C)C)(F)F
• InChI: InChI=1S/C11H14BF3N2O2/c1-9(2)10(3,4)19-12(18-9)7-5-6-16-8(17-7)11(13,14)15/h5-6H,1-4H3
• InChIKey: DVWHLLGINGCMCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine
• IUPAC传统名: 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine
• 别名: 4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-2-(TRIFLUOROMETHYL)PYRIMIDINE

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.5003
• LogD (pH = 7.4): 4.5003
• Log P: 4.5003
• 摩尔折射率: 58.3255 cm^3
• 极化性: 23.439716 Å^3
• 极化表面积: 44.24 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%