2,6-bis(trifluoromethyl)pyrimidine-4-carbaldehyde

• ChemBase编号: 803707
• 分子式: C7H2F6N2O
• 平均质量: 244.0939992
• 单一同位素质量: 244.00713201
• SMILES: c1c(nc(nc1C(F)(F)F)C(F)(F)F)C=O
• Canonical SMILES: O=Cc1cc(nc(n1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C7H2F6N2O/c8-6(9,10)4-1-3(2-16)14-5(15-4)7(11,12)13/h1-2H
• InChIKey: MZRZTEMRPKUXNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3670752
• LogD (pH = 7.4): 3.3670752
• Log P: 3.3670752
• 摩尔折射率: 40.1574 cm^3
• 极化性: 13.81267 Å^3
• 极化表面积: 42.85 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%