2-(dimethylamino)-6-(trifluoromethyl)pyrimidine-4-carbaldehyde

• ChemBase编号: 803710
• 分子式: C8H8F3N3O
• 平均质量: 219.1638296
• 单一同位素质量: 219.06194655
• SMILES: c1c(nc(nc1C(F)(F)F)N(C)C)C=O
• Canonical SMILES: O=Cc1nc(nc(c1)C(F)(F)F)N(C)C
• InChI: InChI=1S/C8H8F3N3O/c1-14(2)7-12-5(4-15)3-6(13-7)8(9,10)11/h3-4H,1-2H3
• InChIKey: IHACLAHUDHIVQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-6-(trifluoromethyl)pyrimidine-4-carbaldehyde
• IUPAC传统名: 2-(dimethylamino)-6-(trifluoromethyl)pyrimidine-4-carbaldehyde
• 别名: 2-(DIMETHYLAMINO)-6-(TRIFLUOROMETHYL)PYRIMIDINE-4-CARBALDEHYDE

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.48729
• LogD (pH = 7.4): 2.4873095
• Log P: 2.4873097
• 摩尔折射率: 48.8974 cm^3
• 极化性: 16.67698 Å^3
• 极化表面积: 46.09 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%