2-[2-(trifluoromethyl)pyrimidin-5-yl]ethan-1-amine hydrochloride

• ChemBase编号: 815533
• 分子式: C7H9ClF3N3
• 平均质量: 227.6146696
• 单一同位素质量: 227.04370964
• SMILES: Cl.C(Cc1cnc(nc1)C(F)(F)F)N
• Canonical SMILES: NCCc1cnc(nc1)C(F)(F)F.Cl
• InChI: InChI=1S/C7H8F3N3.ClH/c8-7(9,10)6-12-3-5(1-2-11)4-13-6;/h3-4H,1-2,11H2;1H
• InChIKey: ACUZWMQMNLHOOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(trifluoromethyl)pyrimidin-5-yl]ethan-1-amine hydrochloride
• IUPAC传统名: 2-[2-(trifluoromethyl)pyrimidin-5-yl]ethanamine hydrochloride
• 别名: 2-(2-(trifluoromethyl)pyrimidin-5-yl)ethanamine hydrochloride

登记号

• CAS号: 1196155-53-9

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1346521
• LogD (pH = 7.4): -1.1416523
• Log P: 1.0258555
• 摩尔折射率: 41.5853 cm^3
• 极化性: 14.9596615 Å^3
• 极化表面积: 51.8 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%