2-({[3,5-bis(trifluoromethyl)phenyl](oxo)imino}methyl)-6-bromo-4-nitrophenol

• ChemBase ID: 96297
• Molecular Formular: C15H7BrF6N2O4
• Molecular Mass: 473.1214992
• Monoisotopic Mass: 471.94933803
• SMILES: [N+](=C\c1c(c(cc(c1)[N+](=O)[O-])Br)O)(/c1cc(cc(c1)C(F)(F)F)C(F)(F)F)\[O-]
• Canonical SMILES: Oc1c(cc(cc1Br)[N+](=O)[O-])/C=[N+](/c1cc(cc(c1)C(F)(F)F)C(F)(F)F)\[O-]
• InChI: InChI=1S/C15H7BrF6N2O4/c16-12-5-11(24(27)28)1-7(13(12)25)6-23(26)10-3-8(14(17,18)19)2-9(4-10)15(20,21)22/h1-6,25H
• InChIKey: FZVWVPINDNFBMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[3,5-bis(trifluoromethyl)phenyl](oxo)imino}methyl)-6-bromo-4-nitrophenol
• IUPAC Traditional name: 2-({[3,5-bis(trifluoromethyl)phenyl](oxo)imino}methyl)-6-bromo-4-nitrophenol
• Synonyms: (3-bromo-2-hydroxy-5-nitrobenzylidene)[3,5-di(trifluoromethyl)phenyl]ammoniumolate

Database IDs

• MDL Number: MFCD00207437
• PubChem SID: 162082946
• PubChem CID: 5709409

CALCULATED PROPERTIES

• Acid pKa: 4.912547
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.7505918
• LogD (pH = 7.4): 3.529399
• Log P: 5.424153
• Molar Refractivity: 100.107 cm^3
• Polarizability: 31.583958 Å^3
• Polar Surface Area: 94.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false