4,5,6,7-tetrafluoro-2-phenyl-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 94220
• 分子式: C14H5F4NO2
• 平均质量: 295.1886128
• 单一同位素质量: 295.02564129
• SMILES: N1(c2ccccc2)C(=O)c2c(c(c(c(c2F)F)F)F)C1=O
• Canonical SMILES: O=C1N(c2ccccc2)C(=O)c2c1c(F)c(c(c2F)F)F
• InChI: InChI=1S/C14H5F4NO2/c15-9-7-8(10(16)12(18)11(9)17)14(21)19(13(7)20)6-4-2-1-3-5-6/h1-5H
• InChIKey: NIPHRIDFYCSLRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5,6,7-tetrafluoro-2-phenyl-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4,5,6,7-tetrafluoro-2-phenylisoindole-1,3-dione
• 别名: N-Phenyltetrafluorophthalimide

登记号

• MDL号: MFCD06658259
• PubChem SID: 162080875
• PubChem CID: 469562

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1458652
• LogD (pH = 7.4): 3.1458652
• Log P: 3.1458652
• 摩尔折射率: 64.8547 cm^3
• 极化性: 23.190546 Å^3
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true