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

• ChemBase ID: 93374
• Molecular Formular: C20HF35N2O
• Molecular Mass: 950.178852
• Monoisotopic Mass: 949.95300036
• SMILES: n1(C(=O)C(C(F)(F)C(F)(F)C(F)(F)F)(F)F)c(cc(n1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: O=C(C(C(C(C(F)(F)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/C20HF35N2O/c21-5(22,8(27,28)11(33,34)13(37,38)16(43,44)19(50,51)52)2-1-3(57(56-2)4(58)7(25,26)10(31,32)15(41,42)18(47,48)49)6(23,24)9(29,30)12(35,36)14(39,40)17(45,46)20(53,54)55/h1H
• InChIKey: RZZCMOKELUIWLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3,5-bis(tridecafluorohexyl)-1H-pyrazol-1-yl]-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one
• IUPAC Traditional name: 1-[3,5-bis(tridecafluorohexyl)pyrazol-1-yl]-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one
• Synonyms: 3,5-Bis(perfluorohexyl)-1-(nonafluoropentanoyl)-1H-pyrazole

Database IDs

• MDL Number: MFCD01075252
• PubChem SID: 162080059
• PubChem CID: 2736062

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 11.899471
• LogD (pH = 7.4): 11.899471
• Log P: 11.899471
• Molar Refractivity: 102.1628 cm^3
• Polarizability: 39.36738 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant