2-(bromomethyl)-3-(trifluoromethyl)pyridine

• ChemBase编号: 180336
• 分子式: C7H5BrF3N
• 平均质量: 240.0205096
• 单一同位素质量: 238.95574583
• SMILES: c1(c(cccn1)C(F)(F)F)CBr
• Canonical SMILES: BrCc1ncccc1C(F)(F)F
• InChI: InChI=1S/C7H5BrF3N/c8-4-6-5(7(9,10)11)2-1-3-12-6/h1-3H,4H2
• InChIKey: UOMAJSOXDNTBRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(bromomethyl)-3-(trifluoromethyl)pyridine
• IUPAC传统名: 2-(bromomethyl)-3-(trifluoromethyl)pyridine
• 别名: 2-Bromomethyl-3-trifluoromethyl-pyridine

登记号

• CAS号: 780802-57-5
• PubChem SID: 164236246
• PubChem CID: 54776298

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.485115
• LogD (pH = 7.4): 2.4875994
• Log P: 2.487631
• 摩尔折射率: 42.203 cm^3
• 极化性: 15.594019 Å^3
• 极化表面积: 12.89 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true