[6-(trifluoromethyl)pyrimidin-4-yl]methanamine

• ChemBase编号: 803712
• 分子式: C6H6F3N3
• 平均质量: 177.1271496
• 单一同位素质量: 177.05138187
• SMILES: C(N)c1cc(ncn1)C(F)(F)F
• Canonical SMILES: NCc1ncnc(c1)C(F)(F)F
• InChI: InChI=1S/C6H6F3N3/c7-6(8,9)5-1-4(2-10)11-3-12-5/h1,3H,2,10H2
• InChIKey: VAIOWXTWXJZSDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [6-(trifluoromethyl)pyrimidin-4-yl]methanamine
• IUPAC传统名: [6-(trifluoromethyl)pyrimidin-4-yl]methanamine
• 别名: 1-[6-(TRIFLUOROMETHYL)PYRIMIDIN-4-YL]METHANAMINE

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0674121
• LogD (pH = 7.4): -0.41009453
• Log P: 0.5206746
• 摩尔折射率: 36.2752 cm^3
• 极化性: 13.241614 Å^3
• 极化表面积: 51.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%