1-[6-(trifluoromethyl)pyridin-3-yl]-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase编号: 121213
• 分子式: C10H5F3N2O2
• 平均质量: 242.1541096
• 单一同位素质量: 242.03031207
• SMILES: N1(C(=O)C=CC1=O)c1cnc(C(F)(F)F)cc1
• Canonical SMILES: O=C1C=CC(=O)N1c1ccc(nc1)C(F)(F)F
• InChI: InChI=1S/C10H5F3N2O2/c11-10(12,13)7-2-1-6(5-14-7)15-8(16)3-4-9(15)17/h1-5H
• InChIKey: WBCNDLJAQBINDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(trifluoromethyl)pyridin-3-yl]-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC传统名: 1-[6-(trifluoromethyl)pyridin-3-yl]pyrrole-2,5-dione
• 别名: 1-(6-(trifluoromethyl)pyridin-3-yl)-1H-pyrrole-2,5-dione

登记号

• PubChem SID: 162215566
• PubChem CID: 60177479

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2917547
• LogD (pH = 7.4): 1.291758
• Log P: 1.291758
• 摩尔折射率: 51.4705 cm^3
• 极化性: 18.493362 Å^3
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true