2,3,3,3-tetrafluoro-2-{1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propoxy}propan-1-ol

• ChemBase ID: 99129
• Molecular Formular: C12H3F23O4
• Molecular Mass: 648.1130936
• Monoisotopic Mass: 647.96640764
• SMILES: O(C(C(OC(C(F)(F)F)(CO)F)(F)F)(C(F)(F)F)F)C(C(OC(C(C(F)(F)F)(F)F)(F)F)(C(F)(F)F)F)(F)F
• Canonical SMILES: OCC(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F)F)(F)F)F
• InChI: InChI=1S/C12H3F23O4/c13-2(1-36,6(18,19)20)37-11(32,33)4(16,8(24,25)26)39-12(34,35)5(17,9(27,28)29)38-10(30,31)3(14,15)7(21,22)23/h36H,1H2
• InChIKey: IVWMVBZXKIOILW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,3,3-tetrafluoro-2-{1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propoxy}propan-1-ol
• IUPAC Traditional name: 2,3,3,3-tetrafluoro-2-{1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propoxy}propan-1-ol
• Synonyms: 1H,1H-Perfluoro-2,5,8-trimethyl-3,6,9-trioxadodecan-1-ol 97%

Database IDs

• CAS Number: 14620-81-6
• PubChem SID: 162085424
• PubChem CID: 139795

CALCULATED PROPERTIES

• Acid pKa: 12.906801
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 8.297182
• LogD (pH = 7.4): 8.29718
• Log P: 8.297182
• Molar Refractivity: 68.8253 cm^3
• Polarizability: 26.660765 Å^3
• Polar Surface Area: 47.92 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant