2-[3,5-bis(trifluoromethyl)phenyl]-5-{[oxo(phenyl)imino]methyl}furan

• ChemBase编号: 95612
• 分子式: C19H11F6NO2
• 平均质量: 399.2865592
• 单一同位素质量: 399.06939792
• SMILES: [N+](=C\c1ccc(o1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(/c1ccccc1)\[O-]
• Canonical SMILES: [O-]/[N+](=C\c1ccc(o1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)/c1ccccc1
• InChI: InChI=1S/C19H11F6NO2/c20-18(21,22)13-8-12(9-14(10-13)19(23,24)25)17-7-6-16(28-17)11-26(27)15-4-2-1-3-5-15/h1-11H
• InChIKey: DQHFDTKNLHBWNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3,5-bis(trifluoromethyl)phenyl]-5-{[oxo(phenyl)imino]methyl}furan
• IUPAC传统名: 2-[3,5-bis(trifluoromethyl)phenyl]-5-{[oxo(phenyl)imino]methyl}furan
• 别名: ({5-[3,5-di(trifluoromethyl)phenyl]-2-furyl}methylidene)(phenyl)ammoniumolate

登记号

• MDL号: MFCD09998099
• PubChem SID: 162082261
• PubChem CID: 5709155

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 5.6464524
• LogD (pH = 7.4): 5.646455
• Log P: 5.646455
• 摩尔折射率: 100.5832 cm^3
• 极化性: 33.092987 Å^3
• 极化表面积: 41.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false