1-phenyl-3,5-bis(tridecafluorohexyl)-1H-pyrazole

• ChemBase ID: 100238
• Molecular Formular: C21H6F26N2
• Molecular Mass: 780.2442232
• Monoisotopic Mass: 780.01158192
• SMILES: n1(c2ccccc2)c(cc(n1)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: FC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(c1nn(c(c1)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)c1ccccc1)F
• InChI: InChI=1S/C21H6F26N2/c22-10(23,12(26,27)14(30,31)16(34,35)18(38,39)20(42,43)44)8-6-9(49(48-8)7-4-2-1-3-5-7)11(24,25)13(28,29)15(32,33)17(36,37)19(40,41)21(45,46)47/h1-6H
• InChIKey: KDCNVIFJBJGTKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-3,5-bis(tridecafluorohexyl)-1H-pyrazole
• IUPAC Traditional name: 1-phenyl-3,5-bis(tridecafluorohexyl)pyrazole
• Synonyms: 3,5-Bis(perfluorohexyl)-1-phenyl-1H-pyrazole

Database IDs

• MDL Number: MFCD01075253
• PubChem SID: 162086283
• PubChem CID: 2736063

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 11.127039
• LogD (pH = 7.4): 11.12704
• Log P: 11.12704
• Molar Refractivity: 102.5526 cm^3
• Polarizability: 38.383396 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant