6-(trifluoromethyl)pyrimidine-2,4-dicarbaldehyde

• ChemBase编号: 803715
• 分子式: C7H3F3N2O2
• 平均质量: 204.1061296
• 单一同位素质量: 204.01466201
• SMILES: c1c(nc(nc1C(F)(F)F)C=O)C=O
• Canonical SMILES: O=Cc1nc(C=O)nc(c1)C(F)(F)F
• InChI: InChI=1S/C7H3F3N2O2/c8-7(9,10)5-1-4(2-13)11-6(3-14)12-5/h1-3H
• InChIKey: PZNWGALWLXLQRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(trifluoromethyl)pyrimidine-2,4-dicarbaldehyde
• IUPAC传统名: 6-(trifluoromethyl)pyrimidine-2,4-dicarbaldehyde
• 别名: 6-(TRIFLUOROMETHYL)PYRIMIDINE-2,4-DICARBALDEHYDE

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5838447
• LogD (pH = 7.4): 2.5838447
• Log P: 2.5838447
• 摩尔折射率: 40.7545 cm^3
• 极化性: 13.962588 Å^3
• 极化表面积: 59.92 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%