2,2,3,3,4,4,5,5,5-nonafluoro-1-[3-(tridecafluorohexyl)-5-(trifluoromethyl)-1H-pyrazol-1-yl]pentan-1-one

• ChemBase ID: 100796
• Molecular Formular: C15HF25N2O
• Molecular Mass: 700.14132
• Monoisotopic Mass: 699.96896816
• SMILES: n1c(cc(n1C(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)C(F)(F)F)C(C(C(F)(F)C(F)(C(C(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(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/C15HF25N2O/c16-5(17,8(23,24)10(27,28)11(29,30)13(33,34)15(38,39)40)2-1-3(7(20,21)22)42(41-2)4(43)6(18,19)9(25,26)12(31,32)14(35,36)37/h1H
• InChIKey: CCKXCKMNOVUDAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,3,4,4,5,5,5-nonafluoro-1-[3-(tridecafluorohexyl)-5-(trifluoromethyl)-1H-pyrazol-1-yl]pentan-1-one
• IUPAC Traditional name: 2,2,3,3,4,4,5,5,5-nonafluoro-1-[3-(tridecafluorohexyl)-5-(trifluoromethyl)pyrazol-1-yl]pentan-1-one
• Synonyms: 3(5)-(Perfluoro-n-hexyl)-5(3)-trifluoromethyl-1-(nonafluoropentanoyl)pyrazole

Database IDs

• MDL Number: MFCD01075290
• PubChem SID: 162087914
• PubChem CID: 2776184

CALCULATED PROPERTIES

• Molar Refractivity: 78.8228 cm^3
• Polarizability: 29.791647 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 8.396257
• LogD (pH = 7.4): 8.396257
• Log P: 8.396257

PROPERTIES

Safety Information

• Storage Warning: Irritant