2,6-bis(pentafluoroethoxy)phenol

• ChemBase ID: 95840
• Molecular Formular: C10H4F10O3
• Molecular Mass: 362.120992
• Monoisotopic Mass: 362.00007619
• SMILES: O(c1c(c(ccc1)OC(C(F)(F)F)(F)F)O)C(C(F)(F)F)(F)F
• Canonical SMILES: FC(C(F)(F)F)(Oc1cccc(c1O)OC(C(F)(F)F)(F)F)F
• InChI: InChI=1S/C10H4F10O3/c11-7(12,13)9(17,18)22-4-2-1-3-5(6(4)21)23-10(19,20)8(14,15)16/h1-3,21H
• InChIKey: OWTOTSHECDFDLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00816928
• PubChem SID: 162082489
• PubChem CID: 2780496

CALCULATED PROPERTIES

• Acid pKa: 8.735671
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.9605575
• LogD (pH = 7.4): 4.9413667
• Log P: 4.960808
• Molar Refractivity: 52.9957 cm^3
• Polarizability: 19.302261 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true