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

• ChemBase ID: 96995
• Molecular Formular: C10H4F12N2O
• Molecular Mass: 396.1323984
• Monoisotopic Mass: 396.0132014
• SMILES: n1c(C(F)(F)F)cc(n1C(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)C
• Canonical SMILES: Cc1cc(nn1C(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)C(F)(F)F
• InChI: InChI=1S/C10H4F12N2O/c1-3-2-4(7(13,14)15)23-24(3)5(25)6(11,12)8(16,17)9(18,19)10(20,21)22/h2H,1H3
• InChIKey: KVCHGABVZFIAIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,3,4,4,5,5,5-nonafluoro-1-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]pentan-1-one
• IUPAC Traditional name: 2,2,3,3,4,4,5,5,5-nonafluoro-1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-1-one
• Synonyms: 5(3)-Methyl-1-nonafluoropentanoyl-3(5)-(trifluoromethyl)pyrazole 97%

Database IDs

• MDL Number: MFCD00156062
• PubChem SID: 162083625
• PubChem CID: 2777559

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.294756
• LogD (pH = 7.4): 4.294756
• Log P: 4.294756
• Molar Refractivity: 54.7813 cm^3
• Polarizability: 19.767775 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant