1,1,1,2,2,3,3,4,5,5,5-undecafluoro-4-(trifluoromethyl)pentane

• ChemBase ID: 98795
• Molecular Formular: C6F14
• Molecular Mass: 338.0418448
• Monoisotopic Mass: 337.97764508
• SMILES: FC(F)(F)C(C(F)(F)F)(C(C(F)(F)C(F)(F)F)(F)F)F
• Canonical SMILES: FC(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C6F14/c7-1(4(12,13)14,5(15,16)17)2(8,9)3(10,11)6(18,19)20
• InChIKey: ROVMKEZVKFJNBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,2,2,3,3,4,5,5,5-undecafluoro-4-(trifluoromethyl)pentane
• IUPAC Traditional name: 1,1,1,2,2,3,3,4,5,5,5-undecafluoro-4-(trifluoromethyl)pentane
• Synonyms: Perfluoro(2-methylpentane) 97%

Database IDs

• CAS Number: 355-04-4
• MDL Number: MFCD00059905
• PubChem SID: 162085160
• PubChem CID: 67726

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.6226244
• LogD (pH = 7.4): 4.6226244
• Log P: 4.6226244
• Molar Refractivity: 31.8153 cm^3
• Polarizability: 12.460814 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 58°C
• Flash Point: none°C
• Density: 1.723

Safety Information

• Storage Warning: Irritant