1-benzoyl-3,5-bis(tridecafluorohexyl)-1H-pyrazole

• ChemBase ID: 93134
• Molecular Formular: C22H6F26N2O
• Molecular Mass: 808.2543232
• Monoisotopic Mass: 808.00649654
• 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)C(F)(F)C(F)(F)C(F)(F)C(C(F)(F)F)(F)F
• Canonical SMILES: O=C(n1nc(cc1C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)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/C22H6F26N2O/c23-11(24,13(27,28)15(31,32)17(35,36)19(39,40)21(43,44)45)8-6-9(50(49-8)10(51)7-4-2-1-3-5-7)12(25,26)14(29,30)16(33,34)18(37,38)20(41,42)22(46,47)48/h1-6H
• InChIKey: IPYGQAQYTYRSSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01075248
• PubChem SID: 162079819
• PubChem CID: 2735979

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 10.519389
• LogD (pH = 7.4): 10.519389
• Log P: 10.519389
• Molar Refractivity: 107.8191 cm^3
• Polarizability: 39.82979 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant