1,1,4,4,4-pentafluoro-2-(trifluoromethyl)but-1-ene

• ChemBase ID: 98545
• Molecular Formular: C5H2F8
• Molecular Mass: 214.0566056
• Monoisotopic Mass: 214.00287582
• SMILES: FC(=C(C(F)(F)F)CC(F)(F)F)F
• Canonical SMILES: FC(=C(C(F)(F)F)CC(F)(F)F)F
• InChI: InChI=1S/C5H2F8/c6-3(7)2(5(11,12)13)1-4(8,9)10/h1H2
• InChIKey: PABTUKMXOXSGHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,4,4,4-pentafluoro-2-(trifluoromethyl)but-1-ene
• IUPAC Traditional name: 1,1,4,4,4-pentafluoro-2-(trifluoromethyl)but-1-ene
• Synonyms: 1,1,4,4,4-Pentafluoro-2-(trifluoromethyl)but-1-ene; 3H,3H-Perfluoro(2-methylbut-1-ene)

Database IDs

• CAS Number: 400-17-9
• PubChem SID: 162084953
• PubChem CID: 45933683

CALCULATED PROPERTIES

• Acid pKa: 12.815674
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.9151123
• LogD (pH = 7.4): 2.9151108
• Log P: 2.9151125
• Molar Refractivity: 37.3777 cm^3
• Polarizability: 9.572689 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

DETAILS

Apollo Scientific Ltd - PC5757

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