4,4,4-trifluoro-3,3-bis(trifluoromethyl)but-1-ene

• ChemBase ID: 93618
• Molecular Formular: C6H3F9
• Molecular Mass: 246.0736488
• Monoisotopic Mass: 246.00910408
• SMILES: FC(C(C(F)(F)F)(C=C)C(F)(F)F)(F)F
• Canonical SMILES: C=CC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C6H3F9/c1-2-3(4(7,8)9,5(10,11)12)6(13,14)15/h2H,1H2
• InChIKey: OMHQNXCLPDUMDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trifluoro-3,3-bis(trifluoromethyl)but-1-ene
• IUPAC Traditional name: 4,4,4-trifluoro-3,3-bis(trifluoromethyl)but-1-ene
• Synonyms: 3-(Nonafluoro-tert-butyl)prop-1-ene; 3,3-Bis(trifluoromethyl)-4,4,4-trifluorobut-1-ene

Database IDs

• CAS Number: 14115-46-9
• MDL Number: MFCD00156039
• PubChem SID: 162080303
• PubChem CID: 2782629

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.61836
• LogD (pH = 7.4): 3.61836
• Log P: 3.61836
• Molar Refractivity: 32.0715 cm^3
• Polarizability: 11.319861 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 55-56°C
• Density: 1.473
• Refractive Index: 1.2935

Safety Information

• Storage Warning: Irritant