3-methyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carbonitrile

• ChemBase编号: 807207
• 分子式: C9H7F3N2O
• 平均质量: 216.1598896
• 单一同位素质量: 216.05104751
• SMILES: n1c(c(c(cc1)OCC(F)(F)F)C)C#N
• Canonical SMILES: N#Cc1nccc(c1C)OCC(F)(F)F
• InChI: InChI=1S/C9H7F3N2O/c1-6-7(4-13)14-3-2-8(6)15-5-9(10,11)12/h2-3H,5H2,1H3
• InChIKey: MGAORUHGTXLILN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carbonitrile
• IUPAC传统名: 3-methyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carbonitrile
• 别名: 3-METHYL-4-(2,2,2-TRIFLUORO-ETHOXY)-PYRIDINE-2-CARBONITRILE

理论计算性质

• Acid pKa: 19.858456
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3073452
• LogD (pH = 7.4): 2.3083534
• Log P: 2.3083663
• 摩尔折射率: 46.2052 cm^3
• 极化性: 16.880575 Å^3
• 极化表面积: 45.91 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%