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

• ChemBase ID: 15285
• Molecular Formular: C10H2F16N2
• Molecular Mass: 454.1107312
• Monoisotopic Mass: 453.99624959
• SMILES: c1c(n[nH]c1C(F)(F)F)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: FC(c1[nH]nc(c1)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C10H2F16N2/c11-4(12,2-1-3(28-27-2)5(13,14)15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)26/h1H,(H,27,28)
• InChIKey: UBYJCLQWBVLKJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06248656
• PubChem SID: 160978592
• PubChem CID: 45074916

CALCULATED PROPERTIES

• Acid pKa: 9.054741
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.842072
• LogD (pH = 7.4): 5.832915
• Log P: 5.8421917
• Molar Refractivity: 54.5383 cm^3
• Polarizability: 20.074944 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%