1-[4,6-bis(trifluoromethyl)pyrimidin-2-yl]ethan-1-amine hydrochloride

• ChemBase编号: 815503
• 分子式: C8H8ClF6N3
• 平均质量: 295.6126392
• 单一同位素质量: 295.03109427
• SMILES: Cl.C(C)(N)c1nc(cc(n1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: CC(c1nc(cc(n1)C(F)(F)F)C(F)(F)F)N.Cl
• InChI: InChI=1S/C8H7F6N3.ClH/c1-3(15)6-16-4(7(9,10)11)2-5(17-6)8(12,13)14;/h2-3H,15H2,1H3;1H
• InChIKey: POQHZPRVGGMSLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4,6-bis(trifluoromethyl)pyrimidin-2-yl]ethan-1-amine hydrochloride
• IUPAC传统名: 1-[4,6-bis(trifluoromethyl)pyrimidin-2-yl]ethanamine hydrochloride
• 别名: 1-(4,6-bis(trifluoromethyl)pyrimidin-2-yl)ethanamine hydrochloride

登记号

• CAS号: 1196152-89-2

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3543303
• LogD (pH = 7.4): 2.0761964
• Log P: 2.7005992
• 摩尔折射率: 46.4037 cm^3
• 极化性: 16.715582 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%