1,1,4,4,4-pentafluorobut-1-ene

• ChemBase ID: 98729
• Molecular Formular: C4H3F5
• Molecular Mass: 146.058636
• Monoisotopic Mass: 146.0154912
• SMILES: FC(=CCC(F)(F)F)F
• Canonical SMILES: FC(=CCC(F)(F)F)F
• InChI: InChI=1S/C4H3F5/c5-3(6)1-2-4(7,8)9/h1H,2H2
• InChIKey: CNPABLOPKKSAMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,4,4,4-pentafluorobut-1-ene
• IUPAC Traditional name: 1,1,4,4,4-pentafluorobut-1-ene
• Synonyms: 1,1,4,4,4-Pentafluorobut-1-ene; 2H,3H,3H-Perfluorobut-1-ene

Database IDs

• PubChem SID: 162105264
• PubChem CID: 21468192

CALCULATED PROPERTIES

• Acid pKa: 14.452398
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.307324
• LogD (pH = 7.4): 2.307324
• Log P: 2.307324
• Molar Refractivity: 32.1632 cm^3
• Polarizability: 7.5318637 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Flammable/Harmful/Irritant