5-phenyl-3-(tridecafluorohexyl)-1H-pyrazole

• ChemBase ID: 93561
• Molecular Formular: C15H7F13N2
• Molecular Mass: 462.2087216
• Monoisotopic Mass: 462.04016509
• SMILES: [nH]1nc(cc1c1ccccc1)C(C(F)(F)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: FC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(c1cc([nH]n1)c1ccccc1)F
• InChI: InChI=1S/C15H7F13N2/c16-10(17,9-6-8(29-30-9)7-4-2-1-3-5-7)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h1-6H,(H,29,30)
• InChIKey: VMNRZBDGGQYZPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-3-(tridecafluorohexyl)-1H-pyrazole
• IUPAC Traditional name: 3-phenyl-5-(tridecafluorohexyl)-2H-pyrazole
• Synonyms: 3-Perfluorohexyl-5-phenyl-1H-pyrazole

Database IDs

• MDL Number: MFCD03424481
• PubChem SID: 162080246
• PubChem CID: 2782570

CALCULATED PROPERTIES

• Acid pKa: 12.9640045
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 6.611564
• LogD (pH = 7.4): 6.6115675
• Log P: 6.6115685
• Molar Refractivity: 73.7008 cm^3
• Polarizability: 27.602982 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant