5-[6-(trifluoromethyl)pyridin-3-yl]pyridin-3-amine

• ChemBase编号: 439976
• 分子式: C11H8F3N3
• 平均质量: 239.1965296
• 单一同位素质量: 239.06703193
• SMILES: C(c1ncc(c2cc(N)cnc2)cc1)(F)(F)F
• Canonical SMILES: Nc1cncc(c1)c1ccc(nc1)C(F)(F)F
• InChI: InChI=1S/C11H8F3N3/c12-11(13,14)10-2-1-7(5-17-10)8-3-9(15)6-16-4-8/h1-6H,15H2
• InChIKey: YUJPYJXLYDXCRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[6-(trifluoromethyl)pyridin-3-yl]pyridin-3-amine
• IUPAC传统名: 5-[6-(trifluoromethyl)pyridin-3-yl]pyridin-3-amine
• 别名: 6'-(trifluoromethyl)-3,3'-bipyridin-5-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4590948
• LogD (pH = 7.4): 1.617325
• Log P: 1.6198992
• 摩尔折射率: 57.1825 cm^3
• 极化性: 21.640213 Å^3
• 极化表面积: 51.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.74
• LOG S: -2.43
• 极化表面积: 51.8 Å^2
• 可自由旋转的化学键: 2