5-(trifluoromethyl)-1-[5-(trifluoromethyl)pyridin-2-yl]-1,2-dihydropyridin-2-one

• ChemBase编号: 280167
• 分子式: C12H6F6N2O
• 平均质量: 308.1792592
• 单一同位素质量: 308.03843214
• SMILES: n1(cc(C(F)(F)F)ccc1=O)c1ncc(C(F)(F)F)cc1
• Canonical SMILES: O=c1ccc(cn1c1ccc(cn1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C12H6F6N2O/c13-11(14,15)7-1-3-9(19-5-7)20-6-8(12(16,17)18)2-4-10(20)21/h1-6H
• InChIKey: HASVQEZZLLGSHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(trifluoromethyl)-1-[5-(trifluoromethyl)pyridin-2-yl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-(trifluoromethyl)-1-[5-(trifluoromethyl)pyridin-2-yl]pyridin-2-one
• 别名: 5,5'-bis(trifluoromethyl)-2H-1,2'-bipyridin-2-one

登记号

• MDL号: MFCD00841259
• PubChem SID: 180665698
• PubChem CID: 2929431

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7609015
• LogD (pH = 7.4): 2.7609181
• Log P: 2.7609184
• 摩尔折射率: 62.0644 cm^3
• 极化性: 21.42922 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.784

产品相关信息

• 纯度: 95%