2,2,3,3,4,4,4-heptafluorobutyl 2-fluoroprop-2-enoate

• ChemBase ID: 97945
• Molecular Formular: C7H4F8O2
• Molecular Mass: 272.0926856
• Monoisotopic Mass: 272.00835513
• SMILES: FC(=C)C(=O)OCC(C(C(F)(F)F)(F)F)(F)F
• Canonical SMILES: FC(=C)C(=O)OCC(C(C(F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C7H4F8O2/c1-3(8)4(16)17-2-5(9,10)6(11,12)7(13,14)15/h1-2H2
• InChIKey: BXQDKRCRACGUPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,3,4,4,4-heptafluorobutyl 2-fluoroprop-2-enoate
• IUPAC Traditional name: 2,2,3,3,4,4,4-heptafluorobutyl 2-fluoroprop-2-enoate
• Synonyms: 1H,1H-Heptafluorobutyl-2-fluoroacrylate

Database IDs

• MDL Number: MFCD04039287
• PubChem SID: 162084423
• PubChem CID: 2782525

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.196166
• LogD (pH = 7.4): 3.196166
• Log P: 3.196166
• Molar Refractivity: 37.0495 cm^3
• Polarizability: 13.956649 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant