5,6,6,6-tetrafluoro-5-(heptafluoropropoxy)hexane-2,4-dione

• ChemBase ID: 99013
• Molecular Formular: C9H5F11O3
• Molecular Mass: 370.1166352
• Monoisotopic Mass: 370.00630444
• SMILES: O=C(CC(=O)C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F)C
• Canonical SMILES: CC(=O)CC(=O)C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C9H5F11O3/c1-3(21)2-4(22)5(10,7(13,14)15)23-9(19,20)6(11,12)8(16,17)18/h2H2,1H3
• InChIKey: WKZWQTGKGJHUHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6,6,6-tetrafluoro-5-(heptafluoropropoxy)hexane-2,4-dione
• IUPAC Traditional name: 5,6,6,6-tetrafluoro-5-(heptafluoropropoxy)hexane-2,4-dione
• Synonyms: 5,6,6,6-Tetrafluoro-5-(heptafluoropropoxy)hexane-2,4-dione

Database IDs

• MDL Number: MFCD00153137
• PubChem SID: 162085315
• PubChem CID: 2776678

CALCULATED PROPERTIES

• Acid pKa: 1.5523329
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4326812
• LogD (pH = 7.4): 1.364609
• Log P: 4.5477786
• Molar Refractivity: 48.5835 cm^3
• Polarizability: 18.178312 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant