1,1,1,4,4,4-hexafluoro-2,2,3,3-tetrakis(trifluoromethyl)butane

• ChemBase ID: 98845
• Molecular Formular: C8F18
• Molecular Mass: 438.0568576
• Monoisotopic Mass: 437.97125796
• SMILES: FC(C(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F)(F)F
• Canonical SMILES: FC(C(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F)(F)F
• InChI: InChI=1S/C8F18/c9-3(10,11)1(4(12,13)14,5(15,16)17)2(6(18,19)20,7(21,22)23)8(24,25)26
• InChIKey: WPAUSINXKWMLSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,4,4,4-hexafluoro-2,2,3,3-tetrakis(trifluoromethyl)butane
• IUPAC Traditional name: 1,1,1,4,4,4-hexafluoro-2,2,3,3-tetrakis(trifluoromethyl)butane
• Synonyms: Perfluoro(2,2,3,3-tetramethylbutane) 97%

Database IDs

• CAS Number: 39902-62-0
• MDL Number: MFCD00153265
• PubChem SID: 162085198
• PubChem CID: 2776374

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.6026955
• LogD (pH = 7.4): 5.6026955
• Log P: 5.6026955
• Molar Refractivity: 43.8486 cm^3
• Polarizability: 16.307503 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 39-40°C
• Boiling Point: 105°C

Safety Information

• Storage Warning: Irritant