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

• ChemBase ID: 93251
• Molecular Formular: C16HF27N2O
• Molecular Mass: 750.1488264
• Monoisotopic Mass: 749.9657746
• SMILES: n1(C(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)c(cc(n1)C(F)(F)C(C(C(F)(F)F)(F)F)(F)F)C(C(F)(F)C(F)(F)C(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(F)(F)F)(F)F)(F)F)(F)F)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C16HF27N2O/c17-5(18,8(23,24)11(29,30)14(35,36)37)2-1-3(6(19,20)9(25,26)12(31,32)15(38,39)40)45(44-2)4(46)7(21,22)10(27,28)13(33,34)16(41,42)43/h1H
• InChIKey: YVHVBRHARDKXHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00153664
• PubChem SID: 162079936
• PubChem CID: 2736054

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 9.0969
• LogD (pH = 7.4): 9.0969
• Log P: 9.0969
• Molar Refractivity: 83.4908 cm^3
• Polarizability: 31.707928 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant