3-methyl-4-(trifluoromethoxy)pyridine-2-carbonitrile

• ChemBase编号: 807204
• 分子式: C8H5F3N2O
• 平均质量: 202.1333096
• 单一同位素质量: 202.03539745
• SMILES: n1c(c(c(cc1)OC(F)(F)F)C)C#N
• Canonical SMILES: N#Cc1nccc(c1C)OC(F)(F)F
• InChI: InChI=1S/C8H5F3N2O/c1-5-6(4-12)13-3-2-7(5)14-8(9,10)11/h2-3H,1H3
• InChIKey: OOUGARWEHVQCQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-(trifluoromethoxy)pyridine-2-carbonitrile
• IUPAC传统名: 3-methyl-4-(trifluoromethoxy)pyridine-2-carbonitrile
• 别名: 3-METHYL-4-TRIFLUOROMETHOXY-PYRIDINE-2-CARBONITRILE

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9418468
• LogD (pH = 7.4): 2.9420502
• Log P: 2.9420528
• 摩尔折射率: 37.3622 cm^3
• 极化性: 15.104554 Å^3
• 极化表面积: 45.91 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%