2,4-dinitro-1-(1,1,2,2-tetrafluoroethoxy)benzene

• ChemBase ID: 96249
• Molecular Formular: C8H4F4N2O5
• Molecular Mass: 284.1213728
• Monoisotopic Mass: 284.00563412
• SMILES: [N+](=O)(c1c(ccc(c1)[N+](=O)[O-])OC(C(F)F)(F)F)[O-]
• Canonical SMILES: FC(C(Oc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])(F)F)F
• InChI: InChI=1S/C8H4F4N2O5/c9-7(10)8(11,12)19-6-2-1-4(13(15)16)3-5(6)14(17)18/h1-3,7H
• InChIKey: PPEJTWQARACQTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dinitro-1-(1,1,2,2-tetrafluoroethoxy)benzene
• IUPAC Traditional name: 2,4-dinitro-1-(1,1,2,2-tetrafluoroethoxy)benzene
• Synonyms: 2,4-dinitro-1-(1,1,2,2-tetrafluoroethoxy)benzene

Database IDs

• MDL Number: MFCD00497877
• PubChem SID: 162082898
• PubChem CID: 2063465

CALCULATED PROPERTIES

• Acid pKa: 18.750435
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0100174
• LogD (pH = 7.4): 3.0100174
• Log P: 3.0100174
• Molar Refractivity: 52.2961 cm^3
• Polarizability: 18.403416 Å^3
• Polar Surface Area: 100.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true