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

• ChemBase编号: 803842
• 分子式: C8H7F6N3
• 平均质量: 259.1516992
• 单一同位素质量: 259.05441656
• SMILES: C(Cc1nc(cc(n1)C(F)(F)F)C(F)(F)F)N
• Canonical SMILES: NCCc1nc(cc(n1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C8H7F6N3/c9-7(10,11)4-3-5(8(12,13)14)17-6(16-4)1-2-15/h3H,1-2,15H2
• InChIKey: QQVSOWSJWRIFEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7581142
• LogD (pH = 7.4): 0.42372063
• Log P: 2.3668838
• 摩尔折射率: 46.6092 cm^3
• 极化性: 16.656702 Å^3
• 极化表面积: 51.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%