3-(heptafluoropropyl)-1H-pyrazole

• ChemBase ID: 798955
• Molecular Formular: C6H3F7N2
• Molecular Mass: 236.0902424
• Monoisotopic Mass: 236.01844565
• SMILES: [nH]1nc(cc1)C(C(C(F)(F)F)(F)F)(F)F
• Canonical SMILES: FC(C(C(F)(F)F)(F)F)(c1cc[nH]n1)F
• InChI: InChI=1S/C6H3F7N2/c7-4(8,3-1-2-14-15-3)5(9,10)6(11,12)13/h1-2H,(H,14,15)
• InChIKey: ZJNFZKRETOIRSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(heptafluoropropyl)-1H-pyrazole
• IUPAC Traditional name: 3-(heptafluoropropyl)-1H-pyrazole
• Synonyms: 3-(heptafluoropropyl)-1H-pyrazole

Database IDs

• CAS Number: 158148-63-1

CALCULATED PROPERTIES

• Acid pKa: 13.298851
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9424086
• LogD (pH = 7.4): 2.9424133
• Log P: 2.942414
• Molar Refractivity: 34.6831 cm^3
• Polarizability: 12.351698 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%