pentadecafluorooctanamide

• ChemBase ID: 93515
• Molecular Formular: C8H2F15NO
• Molecular Mass: 413.083628
• Monoisotopic Mass: 412.98968699
• SMILES: FC(F)(C(F)(C(F)(F)C(F)(F)C(=O)N)F)C(C(C(F)(F)F)(F)F)(F)F
• Canonical SMILES: NC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C8H2F15NO/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H2,24,25)
• InChIKey: UGMUDSKJLAUMTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentadecafluorooctanamide
• IUPAC Traditional name: pentadecafluorooctanamide
• Synonyms: Perfluorooctanamide 97%

Database IDs

• CAS Number: 423-54-1
• MDL Number: MFCD00039774
• PubChem SID: 162080200
• PubChem CID: 67919

CALCULATED PROPERTIES

• Acid pKa: 2.7497149
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.5825887
• LogD (pH = 7.4): 4.5829477
• Log P: 4.3058968
• Molar Refractivity: 43.4841 cm^3
• Polarizability: 17.16266 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137-139°C

Safety Information

• Storage Warning: Irritant