{2-fluoro-5-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]phenyl}methanol

• ChemBase编号: 794067
• 分子式: C14H12F4N2O
• 平均质量: 300.2514928
• 单一同位素质量: 300.08857589
• SMILES: c1(nc(ccn1)CCC(F)(F)F)c1cc(c(cc1)F)CO
• Canonical SMILES: OCc1cc(ccc1F)c1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C14H12F4N2O/c15-12-2-1-9(7-10(12)8-21)13-19-6-4-11(20-13)3-5-14(16,17)18/h1-2,4,6-7,21H,3,5,8H2
• InChIKey: HFEXYRUWNITXAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-fluoro-5-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]phenyl}methanol
• IUPAC传统名: {2-fluoro-5-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]phenyl}methanol
• 别名: {2-fluoro-5-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]phenyl}methanol

理论计算性质

JChem

• Acid pKa: 14.36382
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1499076
• LogD (pH = 7.4): 3.1502979
• Log P: 3.150303
• 摩尔折射率: 79.7684 cm^3
• 极化性: 25.739532 Å^3
• 极化表面积: 46.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.42
• 极化表面积: 46.01 Å^2
• 可自由旋转的化学键: 4