[4,6-bis(trifluoromethyl)pyridin-2-yl]methanamine

• ChemBase编号: 814420
• 分子式: C8H6F6N2
• 平均质量: 244.1370592
• 单一同位素质量: 244.04351752
• SMILES: C(N)c1nc(cc(c1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: NCc1cc(cc(n1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C8H6F6N2/c9-7(10,11)4-1-5(3-15)16-6(2-4)8(12,13)14/h1-2H,3,15H2
• InChIKey: PHYYGRCASOAZIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4,6-bis(trifluoromethyl)pyridin-2-yl]methanamine
• IUPAC传统名: [4,6-bis(trifluoromethyl)pyridin-2-yl]methanamine
• 别名: (4,6-bis(trifluoromethyl)pyridin-2-yl)methanamine

登记号

• CAS号: 1196151-96-8

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.5489117
• LogD (pH = 7.4): 1.0789707
• Log P: 2.104361
• 摩尔折射率: 43.4277 cm^3
• 极化性: 15.685122 Å^3
• 极化表面积: 38.91 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%