1-[3,5-bis(tridecafluorohexyl)-1H-pyrazol-1-yl]-2,2,3,3,4,4,4-heptafluorobutan-1-one

• ChemBase ID: 100535
• Molecular Formular: C19HF33N2O
• Molecular Mass: 900.1713456
• Monoisotopic Mass: 899.95619392
• SMILES: n1(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)C(=O)C(C(C(F)(F)F)(F)F)(F)F
• Canonical SMILES: O=C(C(C(C(F)(F)F)(F)F)(F)F)n1nc(cc1C(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
• InChI: InChI=1S/C19HF33N2O/c20-5(21,8(26,27)11(32,33)13(36,37)15(40,41)18(47,48)49)2-1-3(54(53-2)4(55)7(24,25)10(30,31)17(44,45)46)6(22,23)9(28,29)12(34,35)14(38,39)16(42,43)19(50,51)52/h1H
• InChIKey: LHIYAGJGGUZQBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3,5-bis(tridecafluorohexyl)-1H-pyrazol-1-yl]-2,2,3,3,4,4,4-heptafluorobutan-1-one
• IUPAC Traditional name: 1-[3,5-bis(tridecafluorohexyl)pyrazol-1-yl]-2,2,3,3,4,4,4-heptafluorobutan-1-one
• Synonyms: 3,5-Bis(perfluoro-1-hexyl)-1-(heptafluorobutyl)-1H-pyrazole

Database IDs

• MDL Number: MFCD01075271
• PubChem SID: 162087879
• PubChem CID: 2774870

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 11.198829
• LogD (pH = 7.4): 11.198829
• Log P: 11.198829
• Molar Refractivity: 97.4948 cm^3
• Polarizability: 37.45196 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant