3-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]phenol

• ChemBase编号: 614932
• 分子式: C13H10F3NO
• 平均质量: 253.2198096
• 单一同位素质量: 253.07144861
• SMILES: C(c1cc(nc(c1)C)c1cc(O)ccc1)(F)(F)F
• Canonical SMILES: Oc1cccc(c1)c1nc(C)cc(c1)C(F)(F)F
• InChI: InChI=1S/C13H10F3NO/c1-8-5-10(13(14,15)16)7-12(17-8)9-3-2-4-11(18)6-9/h2-7,18H,1H3
• InChIKey: DCTBEGSBZFXFLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]phenol
• IUPAC传统名: 3-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]phenol
• 别名: 3-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]phenol

理论计算性质

JChem

• Acid pKa: 9.622597
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4130535
• LogD (pH = 7.4): 3.4905953
• Log P: 3.4943025
• 摩尔折射率: 61.2114 cm^3
• 极化性: 23.723703 Å^3
• 极化表面积: 33.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.32
• LOG S: -3.3
• 极化表面积: 33.12 Å^2
• 可自由旋转的化学键: 1