6-(chloromethyl)-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-ol

• ChemBase编号: 96647
• 分子式: C12H8ClF3N2O
• 平均质量: 288.6529296
• 单一同位素质量: 288.02772523
• SMILES: n1c(nc(cc1O)CCl)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: ClCc1cc(O)nc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C12H8ClF3N2O/c13-6-9-5-10(19)18-11(17-9)7-1-3-8(4-2-7)12(14,15)16/h1-5H,6H2,(H,17,18,19)
• InChIKey: LUNMOTXAFVUXHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(chloromethyl)-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-ol
• IUPAC传统名: 6-(chloromethyl)-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-ol
• 别名: 6-(chloromethyl)-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-ol

登记号

• MDL号: MFCD00662624
• PubChem SID: 162083296
• PubChem CID: 2781854

理论计算性质

• Acid pKa: 12.49428
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.401217
• LogD (pH = 7.4): 4.4012156
• Log P: 4.401219
• 摩尔折射率: 75.7462 cm^3
• 极化性: 24.275309 Å^3
• 极化表面积: 46.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true