2-(difluoromethyl)-1,1,1,2,3,3,4,4,5,5,6,7,7,7-tetradecafluoro-6-(trifluoromethyl)heptane

• ChemBase ID: 100844
• Molecular Formular: C9HF19
• Molecular Mass: 470.0739008
• Monoisotopic Mass: 469.97748621
• SMILES: C(C(C(C(F)(F)C(F)(C(F)(C(F)(F)F)C(F)(F)F)F)(F)F)(C(F)(F)F)F)(F)F
• Canonical SMILES: FC(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(C(F)(F)F)F)F
• InChI: InChI=1S/C9HF19/c10-1(11)2(12,7(20,21)22)4(14,15)6(18,19)5(16,17)3(13,8(23,24)25)9(26,27)28/h1H
• InChIKey: TVJLUYIVQMZQPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(difluoromethyl)-1,1,1,2,3,3,4,4,5,5,6,7,7,7-tetradecafluoro-6-(trifluoromethyl)heptane
• IUPAC Traditional name: 2-(difluoromethyl)-1,1,1,2,3,3,4,4,5,5,6,7,7,7-tetradecafluoro-6-(trifluoromethyl)heptane
• Synonyms: 1H-Perfluoro-2,6-dimethylheptane 98%

Database IDs

• CAS Number: 801287-29-6
• MDL Number: MFCD08458166
• PubChem SID: 162087855
• PubChem CID: 44717739

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.9741287
• LogD (pH = 7.4): 5.9741287
• Log P: 5.9741287
• Molar Refractivity: 45.2037 cm^3
• Polarizability: 18.014263 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant