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

• ChemBase ID: 97500
• Molecular Formular: C15H6ClF13N2
• Molecular Mass: 496.6537816
• Monoisotopic Mass: 496.00119274
• SMILES: [nH]1c(c(c(n1)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)Cl)c1ccccc1
• Canonical SMILES: FC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(c1n[nH]c(c1Cl)c1ccccc1)F
• InChI: InChI=1S/C15H6ClF13N2/c16-7-8(6-4-2-1-3-5-6)30-31-9(7)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)29/h1-5H,(H,30,31)
• InChIKey: BTMMUSAFNUBEGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-phenyl-3-(tridecafluorohexyl)-1H-pyrazole
• IUPAC Traditional name: 4-chloro-3-phenyl-5-(tridecafluorohexyl)-2H-pyrazole
• Synonyms: 4-Chloro-3-(perfluorohexyl)-5-phenyl-1H-pyrazole

Database IDs

• MDL Number: MFCD04039256
• PubChem SID: 162084107
• PubChem CID: 2782475

CALCULATED PROPERTIES

• Acid pKa: 12.255803
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 7.2156124
• LogD (pH = 7.4): 7.2156076
• Log P: 7.2156134
• Molar Refractivity: 78.5056 cm^3
• Polarizability: 29.661047 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant