prop-2-en-1-yl 2,2,3,3,4,4,4-heptafluorobutanoate

• ChemBase ID: 100879
• Molecular Formular: C7H5F7O2
• Molecular Mass: 254.1022224
• Monoisotopic Mass: 254.01777694
• SMILES: FC(C(F)(C(F)(F)C(=O)OCC=C)F)(F)F
• Canonical SMILES: C=CCOC(=O)C(C(C(F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C7H5F7O2/c1-2-3-16-4(15)5(8,9)6(10,11)7(12,13)14/h2H,1,3H2
• InChIKey: JFBHYYDXTQBWAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-en-1-yl 2,2,3,3,4,4,4-heptafluorobutanoate
• IUPAC Traditional name: prop-2-en-1-yl 2,2,3,3,4,4,4-heptafluorobutanoate
• Synonyms: Allyl heptafluorobutyrate

Database IDs

• MDL Number: MFCD00080392
• PubChem SID: 162087079
• PubChem CID: 534306

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1874123
• LogD (pH = 7.4): 3.1874123
• Log P: 3.1874123
• Molar Refractivity: 36.9217 cm^3
• Polarizability: 13.848407 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant