2,2,3,3,4,4,5,5,6,6-decafluoro-6-[(heptafluoropropan-2-yl)oxy]hexanamide

• ChemBase ID: 99225
• Molecular Formular: C9H2F17NO2
• Molecular Mass: 479.0905344
• Monoisotopic Mass: 478.98140805
• SMILES: O(C(C(C(C(C(C(=O)N)(F)F)(F)F)(F)F)(F)F)(F)F)C(C(F)(F)F)(C(F)(F)F)F
• Canonical SMILES: NC(=O)C(C(C(C(C(OC(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C9H2F17NO2/c10-2(11,1(27)28)3(12,13)4(14,15)5(16,17)9(25,26)29-6(18,7(19,20)21)8(22,23)24/h(H2,27,28)
• InChIKey: QVENIMCKJBZDAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,3,4,4,5,5,6,6-decafluoro-6-[(heptafluoropropan-2-yl)oxy]hexanamide
• IUPAC Traditional name: 2,2,3,3,4,4,5,5,6,6-decafluoro-6-[(heptafluoropropan-2-yl)oxy]hexanamide
• Synonyms: Perfluoro-8-methyl-7-oxanonanamide; 6-(Heptafluoroisopropoxy)decafluorohexanamide; Perfluoro-6-isopropoxyhexanamide

Database IDs

• CAS Number: 29952-92-9
• PubChem SID: 162085512
• PubChem CID: 45075724

CALCULATED PROPERTIES

• Acid pKa: 2.2225947
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.568232
• LogD (pH = 7.4): 5.568339
• Log P: 5.2912846
• Molar Refractivity: 50.9634 cm^3
• Polarizability: 19.911356 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: >110°C

Safety Information

• Storage Warning: Irritant