1-[5-(nonafluorobutyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethan-1-one

• ChemBase ID: 94553
• Molecular Formular: C10H4F12N2O
• Molecular Mass: 396.1323984
• Monoisotopic Mass: 396.0132014
• SMILES: n1(C(=O)C)c(cc(n1)C(F)(F)F)C(F)(C(F)(F)C(F)(F)C(F)(F)F)F
• Canonical SMILES: CC(=O)n1nc(cc1C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)C(F)(F)F
• InChI: InChI=1S/C10H4F12N2O/c1-3(25)24-5(2-4(23-24)7(13,14)15)6(11,12)8(16,17)9(18,19)10(20,21)22/h2H,1H3
• InChIKey: FYYPSLRVVSIBQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(nonafluorobutyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[5-(nonafluorobutyl)-3-(trifluoromethyl)pyrazol-1-yl]ethanone
• Synonyms: 1-Acetyl-5-(nonafluorobutyl)-3-(trifluoromethyl)-1H-pyrazole

Database IDs

• MDL Number: MFCD00153629
• PubChem SID: 162081207
• PubChem CID: 44717314

CALCULATED PROPERTIES

• Acid pKa: 18.904922
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7607155
• LogD (pH = 7.4): 3.7607155
• Log P: 3.7607155
• Molar Refractivity: 54.4726 cm^3
• Polarizability: 19.815077 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant