[5-bromo-2-(trifluoromethyl)pyridin-3-yl]methanamine

• ChemBase编号: 801293
• 分子式: C7H6BrF3N2
• 平均质量: 255.0351496
• 单一同位素质量: 253.96664486
• SMILES: NCc1c(ncc(c1)Br)C(F)(F)F
• Canonical SMILES: NCc1cc(Br)cnc1C(F)(F)F
• InChI: InChI=1S/C7H6BrF3N2/c8-5-1-4(2-12)6(13-3-5)7(9,10)11/h1,3H,2,12H2
• InChIKey: WGUBRRGQMOXINW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-bromo-2-(trifluoromethyl)pyridin-3-yl]methanamine
• IUPAC传统名: [5-bromo-2-(trifluoromethyl)pyridin-3-yl]methanamine
• 别名: [5-BROMO-2-(TRIFLUOROMETHYL)PYRIDIN-3-YL]METHYLAMINE

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.9331499
• LogD (pH = 7.4): 0.50311565
• Log P: 1.9137932
• 摩尔折射率: 45.599 cm^3
• 极化性: 17.170994 Å^3
• 极化表面积: 38.91 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%