[4,6-bis(trifluoromethyl)pyrimidin-2-yl]methanamine hydrochloride

• ChemBase编号: 815545
• 分子式: C7H6ClF6N3
• 平均质量: 281.5860592
• 单一同位素质量: 281.01544421
• SMILES: Cl.C(N)c1nc(cc(n1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: NCc1nc(cc(n1)C(F)(F)F)C(F)(F)F.Cl
• InChI: InChI=1S/C7H5F6N3.ClH/c8-6(9,10)3-1-4(7(11,12)13)16-5(2-14)15-3;/h1H,2,14H2;1H
• InChIKey: FNRSKHOADGKXNA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 1196154-11-6

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.044432
• LogD (pH = 7.4): 1.722467
• Log P: 2.1761034
• 摩尔折射率: 41.9098 cm^3
• 极化性: 14.995427 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%