1-[(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)oxy]-2,4-dinitrobenzene

• ChemBase ID: 96225
• Molecular Formular: C13H6F12N2O5
• Molecular Mass: 498.1779784
• Monoisotopic Mass: 498.00850994
• SMILES: [N+](=O)(c1cc(ccc1OCC(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)[N+](=O)[O-])[O-]
• Canonical SMILES: FC(C(C(C(C(C(COc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])(F)F)(F)F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C13H6F12N2O5/c14-8(15)10(18,19)12(22,23)13(24,25)11(20,21)9(16,17)4-32-7-2-1-5(26(28)29)3-6(7)27(30)31/h1-3,8H,4H2
• InChIKey: CINBCMXPOAFIGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)oxy]-2,4-dinitrobenzene
• IUPAC Traditional name: 1-[(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)oxy]-2,4-dinitrobenzene
• Synonyms: 7-(2,4-dinitrophenoxy)-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoroheptane

Database IDs

• MDL Number: MFCD00277270
• PubChem SID: 162082874
• PubChem CID: 2781168

CALCULATED PROPERTIES

• Acid pKa: 19.550652
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.6650925
• LogD (pH = 7.4): 5.6650925
• Log P: 5.6650925
• Molar Refractivity: 75.071 cm^3
• Polarizability: 27.40076 Å^3
• Polar Surface Area: 100.87 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false