1,1,1,2,3,4,4,4-octafluoro-2,3-bis(trifluoromethyl)butane

• ChemBase ID: 98439
• Molecular Formular: C6F14
• Molecular Mass: 338.0418448
• Monoisotopic Mass: 337.97764508
• SMILES: FC(C(C(C(F)(F)F)(C(F)(F)F)F)(C(F)(F)F)F)(F)F
• Canonical SMILES: FC(C(C(F)(F)F)(C(F)(F)F)F)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C6F14/c7-1(3(9,10)11,4(12,13)14)2(8,5(15,16)17)6(18,19)20
• InChIKey: NBQYGIPVNCVJJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,2,3,4,4,4-octafluoro-2,3-bis(trifluoromethyl)butane
• IUPAC Traditional name: perfluorohexane,branched
• Synonyms: 2,3-Bis(trifluoromethyl)-1,1,1,2,3,4,4,4-octafluorobutane; Perfluoro(2,3-dimethylbutane) 84%

Database IDs

• CAS Number: 354-96-1
• MDL Number: MFCD07784184
• PubChem SID: 162084865
• PubChem CID: 520741

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.360961
• LogD (pH = 7.4): 4.360961
• Log P: 4.360961
• Molar Refractivity: 32.0894 cm^3
• Polarizability: 12.463037 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 57-59°C
• Density: 1.7729

Safety Information

• Storage Warning: Irritant