1-[(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl)oxy]-2,4-dinitrobenzene

• ChemBase ID: 96266
• Molecular Formular: C15H6F16N2O5
• Molecular Mass: 598.1929912
• Monoisotopic Mass: 598.00212282
• SMILES: [N+](=O)(c1c(ccc(c1)[N+](=O)[O-])OCC(C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)[O-]
• Canonical SMILES: FC(C(C(C(C(C(C(C(COc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C15H6F16N2O5/c16-8(17)10(20,21)12(24,25)14(28,29)15(30,31)13(26,27)11(22,23)9(18,19)4-38-7-2-1-5(32(34)35)3-6(7)33(36)37/h1-3,8H,4H2
• InChIKey: NABWSENIPBYGOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl)oxy]-2,4-dinitrobenzene
• IUPAC Traditional name: 1-[(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl)oxy]-2,4-dinitrobenzene
• Synonyms: 9-(2,4-dinitrophenoxy)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorononane

Database IDs

• MDL Number: MFCD00729094
• PubChem SID: 162082915
• PubChem CID: 2781230

CALCULATED PROPERTIES

• Acid pKa: 19.550652
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 7.0663776
• LogD (pH = 7.4): 7.0663776
• Log P: 7.0663776
• Molar Refractivity: 84.407 cm^3
• Polarizability: 31.132536 Å^3
• Polar Surface Area: 100.87 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false