[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methanamine

• ChemBase编号: 803613
• 分子式: C7H8F3N3O
• 平均质量: 207.1531296
• 单一同位素质量: 207.06194655
• SMILES: C(N)c1cnc(nc1)OCC(F)(F)F
• Canonical SMILES: NCc1cnc(nc1)OCC(F)(F)F
• InChI: InChI=1S/C7H8F3N3O/c8-7(9,10)4-14-6-12-2-5(1-11)3-13-6/h2-3H,1,4,11H2
• InChIKey: DIETUSRLLJZXCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methanamine
• IUPAC传统名: [2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methanamine
• 别名: 1-[2-(2,2,2-TRIFLUOROETHOXY)PYRIMIDIN-5-YL]METHANAMINE

理论计算性质

• Acid pKa: 19.79554
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2119555
• LogD (pH = 7.4): -0.8058034
• Log P: 0.65171486
• 摩尔折射率: 43.055 cm^3
• 极化性: 15.820123 Å^3
• 极化表面积: 61.03 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%