2-[(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)oxy]-1,3-dinitro-5-(trifluoromethyl)benzene

• ChemBase ID: 96228
• Molecular Formular: C14H5F15N2O5
• Molecular Mass: 566.175948
• Monoisotopic Mass: 565.99589457
• SMILES: [N+](=O)(c1cc(cc(c1OCC(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)[N+](=O)[O-])C(F)(F)F)[O-]
• Canonical SMILES: FC(C(C(C(C(C(COc1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])(F)F)(F)F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C14H5F15N2O5/c15-8(16)10(19,20)13(26,27)14(28,29)12(24,25)9(17,18)3-36-7-5(30(32)33)1-4(11(21,22)23)2-6(7)31(34)35/h1-2,8H,3H2
• InChIKey: QFGDWFOPCLTGAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)oxy]-1,3-dinitro-5-(trifluoromethyl)benzene
• IUPAC Traditional name: 2-[(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)oxy]-1,3-dinitro-5-(trifluoromethyl)benzene
• Synonyms: 7-[2,6-dinitro-4-(trifluoromethyl)phenoxy]-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoroheptane

Database IDs

• MDL Number: MFCD00186636
• PubChem SID: 162082877
• PubChem CID: 2781174

CALCULATED PROPERTIES

• Acid pKa: 19.78678
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 6.5429406
• LogD (pH = 7.4): 6.5429406
• Log P: 6.5429406
• Molar Refractivity: 81.0447 cm^3
• Polarizability: 29.362999 Å^3
• Polar Surface Area: 100.87 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false