2-[2-nitro-4-(trifluoromethyl)phenyl]-5-{[oxo(phenyl)imino]methyl}furan

• ChemBase ID: 95613
• Molecular Formular: C18H11F3N2O4
• Molecular Mass: 376.2861496
• Monoisotopic Mass: 376.0670915
• SMILES: [N+](=O)(c1cc(ccc1c1ccc(o1)/C=[N+](/c1ccccc1)\[O-])C(F)(F)F)[O-]
• Canonical SMILES: [O-]/[N+](=C\c1ccc(o1)c1ccc(cc1[N+](=O)[O-])C(F)(F)F)/c1ccccc1
• InChI: InChI=1S/C18H11F3N2O4/c19-18(20,21)12-6-8-15(16(10-12)23(25)26)17-9-7-14(27-17)11-22(24)13-4-2-1-3-5-13/h1-11H
• InChIKey: YOQBCHWUKOMOLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-nitro-4-(trifluoromethyl)phenyl]-5-{[oxo(phenyl)imino]methyl}furan
• IUPAC Traditional name: 2-[2-nitro-4-(trifluoromethyl)phenyl]-5-{[oxo(phenyl)imino]methyl}furan
• Synonyms: ({5-[2-nitro-4-(trifluoromethyl)phenyl]-2-furyl}methylene)(phenyl)ammoniumolate

Database IDs

• MDL Number: MFCD09998100
• PubChem SID: 162082262
• PubChem CID: 5709156

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.7085886
• LogD (pH = 7.4): 4.7085905
• Log P: 4.7085905
• Molar Refractivity: 101.9342 cm^3
• Polarizability: 33.80962 Å^3
• Polar Surface Area: 87.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true