2-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-5-(trifluoromethyl)pyridine

• ChemBase编号: 800766
• 分子式: C13H17BF3NO2
• 平均质量: 287.0857896
• 单一同位素质量: 287.13044385
• SMILES: O1B(OC(C1(C)C)(C)C)Cc1ncc(cc1)C(F)(F)F
• Canonical SMILES: CC1(C)OB(OC1(C)C)Cc1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C13H17BF3NO2/c1-11(2)12(3,4)20-14(19-11)7-10-6-5-9(8-18-10)13(15,16)17/h5-6,8H,7H2,1-4H3
• InChIKey: VUFBBNDBMXRUSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-5-(trifluoromethyl)pyridine
• IUPAC传统名: 2-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-5-(trifluoromethyl)pyridine
• 别名: 2-[5-(TRIFLUOROMETHYL)PYRIDIN-2-YL]METHYL-4,4,5,5-TETRAMETHYL-[1,3,2]DIOXABOROLANE

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.700387
• LogD (pH = 7.4): 3.7064226
• Log P: 3.7065
• 摩尔折射率: 63.8427 cm^3
• 极化性: 26.05503 Å^3
• 极化表面积: 31.35 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%