5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)-1H-pyrazole

• ChemBase编号: 801888
• 分子式: C11H16BF3N2O2
• 平均质量: 276.0631496
• 单一同位素质量: 276.12569282
• SMILES: CC1(C)OB(OC1(C)C)c1n(ncc1)CC(F)(F)F
• Canonical SMILES: FC(Cn1nccc1B1OC(C(O1)(C)C)(C)C)(F)F
• InChI: InChI=1S/C11H16BF3N2O2/c1-9(2)10(3,4)19-12(18-9)8-5-6-16-17(8)7-11(13,14)15/h5-6H,7H2,1-4H3
• InChIKey: NQDFVZSPVNTZAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)-1H-pyrazole
• IUPAC传统名: 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)pyrazole
• 别名: 1-(2,2,2-TRIFLUOROETHYL)PYRAZOLE-5-BORONIC ACID PINACOL ESTER

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0919905
• LogD (pH = 7.4): 3.0919998
• Log P: 3.092
• 摩尔折射率: 69.3199 cm^3
• 极化性: 23.806293 Å^3
• 极化表面积: 36.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%