2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(nonafluorobutoxy)ethoxy]acetyl fluoride

• ChemBase ID: 100867
• Molecular Formular: C8F16O3
• Molecular Mass: 448.0582512
• Monoisotopic Mass: 447.95919538
• SMILES: O(C(C(F)(F)C(F)(F)C(F)(F)F)(F)F)C(F)(F)C(OC(C(=O)F)(F)F)(F)F
• Canonical SMILES: FC(=O)C(OC(C(OC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C8F16O3/c9-1(25)2(10,11)26-7(21,22)8(23,24)27-6(19,20)4(14,15)3(12,13)5(16,17)18
• InChIKey: JKKXNKBRXVZRAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(nonafluorobutoxy)ethoxy]acetyl fluoride
• IUPAC Traditional name: 2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(nonafluorobutoxy)ethoxy]acetyl fluoride
• Synonyms: Perfluorobutoxyethoxyacetyl fluoride 98%

Database IDs

• CAS Number: 172897-75-5
• MDL Number: MFCD08458176
• PubChem SID: 162086658
• PubChem CID: 15790442

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.8546124
• LogD (pH = 7.4): 5.8546124
• Log P: 5.8546124
• Molar Refractivity: 46.5608 cm^3
• Polarizability: 17.903315 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Corrosive