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

• ChemBase ID: 98532
• Molecular Formular: C5HF9
• Molecular Mass: 232.0470688
• Monoisotopic Mass: 231.99345401
• SMILES: FC(C=C(C(F)(F)F)C(F)(F)F)(F)F
• Canonical SMILES: FC(C=C(C(F)(F)F)C(F)(F)F)(F)F
• InChI: InChI=1S/C5HF9/c6-3(7,8)1-2(4(9,10)11)5(12,13)14/h1H
• InChIKey: ZBKIRWGFFLBFDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,4,4,4-hexafluoro-2-(trifluoromethyl)but-2-ene
• IUPAC Traditional name: 1,1,1,4,4,4-hexafluoro-2-(trifluoromethyl)but-2-ene
• Synonyms: 1,1,1,4,4,4-Hexafluoro-2-(trifluoromethyl)but-2-ene; 3H-Perfluoro(2-methylbut-2-ene) 97%

Database IDs

• CAS Number: 22692-37-1
• PubChem SID: 162084948
• PubChem CID: 11053485

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.2167215
• LogD (pH = 7.4): 3.2167215
• Log P: 3.2167215
• Molar Refractivity: 28.4023 cm^3
• Polarizability: 9.732087 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 - PC5739

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