1-benzoyl-3-(tridecafluorohexyl)-5-(trifluoromethyl)-1H-pyrazole

• ChemBase ID: 93264
• Molecular Formular: C17H6F16N2O
• Molecular Mass: 558.2167912
• Monoisotopic Mass: 558.02246434
• SMILES: O=C(c1ccccc1)n1c(cc(n1)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(F)(F)F
• Canonical SMILES: O=C(n1nc(cc1C(F)(F)F)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)c1ccccc1
• InChI: InChI=1S/C17H6F16N2O/c18-11(19,13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)33)8-6-9(12(20,21)22)35(34-8)10(36)7-4-2-1-3-5-7/h1-6H
• InChIKey: MTOQTIXWJHGJIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzoyl-3-(tridecafluorohexyl)-5-(trifluoromethyl)-1H-pyrazole
• IUPAC Traditional name: 1-benzoyl-3-(tridecafluorohexyl)-5-(trifluoromethyl)pyrazole
• Synonyms: 1-Benzoyl-5(3)-(perfluorohexyl)-3(5)-(trifluoromethyl)pyrazole

Database IDs

• MDL Number: MFCD01075249
• PubChem SID: 162079949
• PubChem CID: 2735984

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.0161753
• LogD (pH = 7.4): 7.0161753
• Log P: 7.0161753
• Molar Refractivity: 84.4791 cm^3
• Polarizability: 30.450153 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant