2,2,3,3,4,4-hexafluoro-4-[(1,1,1,2,3-pentafluoro-3-oxopropan-2-yl)oxy]butanoyl fluoride

• ChemBase ID: 99001
• Molecular Formular: C7F12O3
• Molecular Mass: 360.0539384
• Monoisotopic Mass: 359.9655825
• SMILES: FC(C(C(=O)F)(F)F)(F)C(OC(C(F)(F)F)(C(=O)F)F)(F)F
• Canonical SMILES: FC(=O)C(C(F)(F)F)(OC(C(C(C(=O)F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C7F12O3/c8-1(20)3(10,11)5(13,14)7(18,19)22-4(12,2(9)21)6(15,16)17
• InChIKey: MNEZTIJYMZUPMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,3,4,4-hexafluoro-4-[(1,1,1,2,3-pentafluoro-3-oxopropan-2-yl)oxy]butanoyl fluoride
• IUPAC Traditional name: 2,2,3,3,4,4-hexafluoro-4-[(1,1,1,2,3-pentafluoro-3-oxopropan-2-yl)oxy]butanoyl fluoride
• Synonyms: 1,5-Bis(fluorocarbonyl)perfluoro(1-methyl-2-oxapentane); Perfluoro(2-methyl-3-oxaheptanedioyl)fluoride

Database IDs

• CAS Number: 19190-57-9
• PubChem SID: 162085303
• PubChem CID: 11256917

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.015688
• LogD (pH = 7.4): 4.015688
• Log P: 4.015688
• Molar Refractivity: 39.0369 cm^3
• Polarizability: 15.136907 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant