1,2,4,5-tetrafluoro-3-(heptafluoropropan-2-yl)-6-(trifluoromethyl)benzene

• ChemBase ID: 100657
• Molecular Formular: C10F14
• Molecular Mass: 386.0846448
• Monoisotopic Mass: 385.97764508
• SMILES: FC(c1c(c(c(c(c1F)F)C(F)(F)F)F)F)(C(F)(F)F)C(F)(F)F
• Canonical SMILES: Fc1c(F)c(c(c(c1C(F)(F)F)F)F)C(C(F)(F)F)(C(F)(F)F)F
• InChI: InChI=1S/C10F14/c11-3-1(7(15,9(19,20)21)10(22,23)24)4(12)6(14)2(5(3)13)8(16,17)18
• InChIKey: CKGPOWZUEZFLPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,4,5-tetrafluoro-3-(heptafluoropropan-2-yl)-6-(trifluoromethyl)benzene
• IUPAC Traditional name: 1,2,4,5-tetrafluoro-3-(heptafluoropropan-2-yl)-6-(trifluoromethyl)benzene
• Synonyms: 3-Perfluoroisopropyl-1,2,4,5-tetrafluorobenzotrifluoride; Perfluoro(4-isopropyltoluene)

Database IDs

• CAS Number: 20017-49-6
• MDL Number: MFCD00155962
• PubChem SID: 162087354
• PubChem CID: 2776193

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.4393725
• LogD (pH = 7.4): 5.4393725
• Log P: 5.4393725
• Molar Refractivity: 48.4811 cm^3
• Polarizability: 17.281853 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant