2-{[4-(trifluoromethyl)pyridin-2-yl]oxy}ethyl 4-methoxybenzoate

• ChemBase编号: 96473
• 分子式: C16H14F3NO4
• 平均质量: 341.2818696
• 单一同位素质量: 341.08749259
• SMILES: n1ccc(cc1OCCOC(=O)c1ccc(cc1)OC)C(F)(F)F
• Canonical SMILES: COc1ccc(cc1)C(=O)OCCOc1nccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H14F3NO4/c1-22-13-4-2-11(3-5-13)15(21)24-9-8-23-14-10-12(6-7-20-14)16(17,18)19/h2-7,10H,8-9H2,1H3
• InChIKey: PJPDFPMOYKVZDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(trifluoromethyl)pyridin-2-yl]oxy}ethyl 4-methoxybenzoate
• IUPAC传统名: 2-{[4-(trifluoromethyl)pyridin-2-yl]oxy}ethyl 4-methoxybenzoate
• 别名: 2-{[4-(trifluoromethyl)-2-pyridyl]oxy}ethyl 4-methoxybenzoate

登记号

• MDL号: MFCD00209061
• PubChem SID: 162083122
• PubChem CID: 2781564

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7172139
• LogD (pH = 7.4): 3.7177281
• Log P: 3.7177348
• 摩尔折射率: 79.229 cm^3
• 极化性: 29.700449 Å^3
• 极化表面积: 57.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true