2-[3,5-bis(trifluoromethyl)phenyl]-6-(chloromethyl)pyrimidin-4-ol

• ChemBase编号: 96074
• 分子式: C13H7ClF6N2O
• 平均质量: 356.6508992
• 单一同位素质量: 356.01510985
• SMILES: n1c(cc(nc1c1cc(cc(c1)C(F)(F)F)C(F)(F)F)CCl)O
• Canonical SMILES: ClCc1cc(O)nc(n1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C13H7ClF6N2O/c14-5-9-4-10(23)22-11(21-9)6-1-7(12(15,16)17)3-8(2-6)13(18,19)20/h1-4H,5H2,(H,21,22,23)
• InChIKey: NZLXIVQWRKGQFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3,5-bis(trifluoromethyl)phenyl]-6-(chloromethyl)pyrimidin-4-ol
• IUPAC传统名: 2-[3,5-bis(trifluoromethyl)phenyl]-6-(chloromethyl)pyrimidin-4-ol
• 别名: 6-(chloromethyl)-2-[3,5-di(trifluoromethyl)phenyl]pyrimidin-4-ol

登记号

• MDL号: MFCD00174773
• PubChem SID: 162082723
• PubChem CID: 2780927

理论计算性质

• Acid pKa: 12.487587
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.279541
• LogD (pH = 7.4): 5.2795396
• Log P: 5.279543
• 摩尔折射率: 81.7199 cm^3
• 极化性: 25.80898 Å^3
• 极化表面积: 46.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false