1-{1,1,1,3,3,3-hexafluoro-2-[4-(4-nitrophenoxy)phenyl]propan-2-yl}-4-(4-nitrophenoxy)benzene

• ChemBase ID: 7406
• Molecular Formular: C27H16F6N2O6
• Molecular Mass: 578.4161592
• Monoisotopic Mass: 578.09125556
• SMILES: C(c1ccc(cc1)Oc1ccc(cc1)[N+](=O)[O-])(c1ccc(cc1)Oc1ccc(cc1)[N+](=O)[O-])(C(F)(F)F)C(F)(F)F
• Canonical SMILES: FC(C(C(F)(F)F)(c1ccc(cc1)Oc1ccc(cc1)[N+](=O)[O-])c1ccc(cc1)Oc1ccc(cc1)[N+](=O)[O-])(F)F
• InChI: InChI=1S/C27H16F6N2O6/c28-26(29,30)25(27(31,32)33,17-1-9-21(10-2-17)40-23-13-5-19(6-14-23)34(36)37)18-3-11-22(12-4-18)41-24-15-7-20(8-16-24)35(38)39/h1-16H
• InChIKey: FPVZDEONRNIEEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1,1,1,3,3,3-hexafluoro-2-[4-(4-nitrophenoxy)phenyl]propan-2-yl}-4-(4-nitrophenoxy)benzene
• IUPAC Traditional name: 1-{1,1,1,3,3,3-hexafluoro-2-[4-(4-nitrophenoxy)phenyl]propan-2-yl}-4-(4-nitrophenoxy)benzene
• Synonyms: Bis-2,2-[4-(4-nitrophenoxy)phenyl]hexafluoro-propane; 2,2-Bis[4-(4-nitrophenoxy)phenyl]hexafluoropropane

Database IDs

• CAS Number: 69563-87-7
• MDL Number: MFCD00317556
• PubChem SID: 160970713
• PubChem CID: 2736051

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 8.261503
• LogD (pH = 7.4): 8.261503
• Log P: 8.261503
• Molar Refractivity: 144.3093 cm^3
• Polarizability: 48.50492 Å^3
• Polar Surface Area: 110.1 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false