2,3,3,3-tetrafluoro-2-[(undecafluoropentyl)oxy]propan-1-ol

• ChemBase ID: 93601
• Molecular Formular: C8H3F15O2
• Molecular Mass: 416.084268
• Monoisotopic Mass: 415.98935264
• SMILES: O(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)C(C(F)(F)F)(CO)F
• Canonical SMILES: OCC(C(F)(F)F)(OC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C8H3F15O2/c9-2(1-24,6(16,17)18)25-8(22,23)5(14,15)3(10,11)4(12,13)7(19,20)21/h24H,1H2
• InChIKey: XKYXNXAJMRFZSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,3,3-tetrafluoro-2-[(undecafluoropentyl)oxy]propan-1-ol
• IUPAC Traditional name: 2,3,3,3-tetrafluoro-2-[(undecafluoropentyl)oxy]propan-1-ol
• Synonyms: 2,3,3,3-Tetrafluoro-2-(undecafluoropentoxy)propan-1-ol; 2-Perfluoropentoxy-2,3,3,3-tetrafluoropropan-1-ol

Database IDs

• CAS Number: 78693-85-3
• MDL Number: MFCD00378335
• PubChem SID: 162080286
• PubChem CID: 2782607

CALCULATED PROPERTIES

• Acid pKa: 12.906794
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.925121
• LogD (pH = 7.4): 4.9251194
• Log P: 4.925121
• Molar Refractivity: 44.5307 cm^3
• Polarizability: 17.331238 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant