{2-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl}methanol

• ChemBase编号: 425905
• 分子式: C12H9F3N2O
• 平均质量: 254.2078696
• 单一同位素质量: 254.06669758
• SMILES: c1(nc(C(F)(F)F)ccn1)c1c(CO)cccc1
• Canonical SMILES: OCc1ccccc1c1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C12H9F3N2O/c13-12(14,15)10-5-6-16-11(17-10)9-4-2-1-3-8(9)7-18/h1-6,18H,7H2
• InChIKey: OAROHJAGGMZQBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl}methanol
• IUPAC传统名: {2-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl}methanol
• 别名: {2-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl}methanol

理论计算性质

JChem

• Acid pKa: 15.030417
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9026587
• LogD (pH = 7.4): 2.9026675
• Log P: 2.9026675
• 摩尔折射率: 70.551 cm^3
• 极化性: 22.361584 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.7
• LOG S: -2.51
• 极化表面积: 46.01 Å^2
• 可自由旋转的化学键: 2