{4-[3-(trifluoromethyl)phenyl]pyridin-2-yl}methanol

• ChemBase编号: 529776
• 分子式: C13H10F3NO
• 平均质量: 253.2198096
• 单一同位素质量: 253.07144861
• SMILES: C(c1cc(c2cc(ncc2)CO)ccc1)(F)(F)F
• Canonical SMILES: OCc1nccc(c1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C13H10F3NO/c14-13(15,16)11-3-1-2-9(6-11)10-4-5-17-12(7-10)8-18/h1-7,18H,8H2
• InChIKey: YHRMXAKHVDYUQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[3-(trifluoromethyl)phenyl]pyridin-2-yl}methanol
• IUPAC传统名: {4-[3-(trifluoromethyl)phenyl]pyridin-2-yl}methanol
• 别名: {4-[3-(trifluoromethyl)phenyl]pyridin-2-yl}methanol

理论计算性质

JChem

• Acid pKa: 14.167861
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5404434
• LogD (pH = 7.4): 2.5940378
• Log P: 2.5947692
• 摩尔折射率: 61.3047 cm^3
• 极化性: 23.801594 Å^3
• 极化表面积: 33.12 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: 2
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.1
• 极化表面积: 33.12 Å^2
• 可自由旋转的化学键: 2