[2-(trifluoromethyl)pyrimidin-5-yl]methanamine

• ChemBase编号: 803602
• 分子式: C6H6F3N3
• 平均质量: 177.1271496
• 单一同位素质量: 177.05138187
• SMILES: C(N)c1cnc(nc1)C(F)(F)F
• Canonical SMILES: NCc1cnc(nc1)C(F)(F)F
• InChI: InChI=1S/C6H6F3N3/c7-6(8,9)5-11-2-4(1-10)3-12-5/h2-3H,1,10H2
• InChIKey: SQBUZKFCCIEMGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(trifluoromethyl)pyrimidin-5-yl]methanamine
• IUPAC传统名: [2-(trifluoromethyl)pyrimidin-5-yl]methanamine
• 别名: (2-(TRIFLUOROMETHYL)PYRIMIDIN-5-YL)METHANAMINE

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1945403
• LogD (pH = 7.4): -0.64355713
• Log P: 0.751556
• 摩尔折射率: 36.8303 cm^3
• 极化性: 13.244971 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%