4-nitro-2,6-bis(pentafluoroethoxy)phenol

• ChemBase ID: 95841
• Molecular Formular: C10H3F10NO5
• Molecular Mass: 407.118552
• Monoisotopic Mass: 406.9851544
• SMILES: [N+](=O)(c1cc(c(c(c1)OC(C(F)(F)F)(F)F)O)OC(C(F)(F)F)(F)F)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(OC(C(F)(F)F)(F)F)c(c(c1)OC(C(F)(F)F)(F)F)O
• InChI: InChI=1S/C10H3F10NO5/c11-7(12,13)9(17,18)25-4-1-3(21(23)24)2-5(6(4)22)26-10(19,20)8(14,15)16/h1-2,22H
• InChIKey: DEOKUSPOZQDNNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitro-2,6-bis(pentafluoroethoxy)phenol
• IUPAC Traditional name: 4-nitro-2,6-bis(pentafluoroethoxy)phenol
• Synonyms: 4-nitro-2,6-di(1,1,2,2,2-pentafluoroethoxy)phenol

Database IDs

• MDL Number: MFCD00816929
• PubChem SID: 162082490
• PubChem CID: 2780498

CALCULATED PROPERTIES

• Acid pKa: 6.3764167
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.847165
• LogD (pH = 7.4): 3.8811295
• Log P: 4.900792
• Molar Refractivity: 60.3204 cm^3
• Polarizability: 21.554522 Å^3
• Polar Surface Area: 84.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true