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

• ChemBase ID: 9252
• Molecular Formular: C7H2F10N2
• Molecular Mass: 304.088212
• Monoisotopic Mass: 304.00583027
• SMILES: c1(cc([nH]n1)C(F)(F)F)C(C(C(F)(F)F)(F)F)(F)F
• Canonical SMILES: FC(c1[nH]nc(c1)C(C(C(F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C7H2F10N2/c8-4(9,6(13,14)7(15,16)17)2-1-3(19-18-2)5(10,11)12/h1H,(H,18,19)
• InChIKey: NRCIMEQWUAWYIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(heptafluoropropyl)-5-(trifluoromethyl)-1H-pyrazole
• IUPAC Traditional name: 3-(heptafluoropropyl)-5-(trifluoromethyl)-1H-pyrazole
• Synonyms: 5-(Trifluoromethyl)-3-(heptafluoropropyl)pyrazole; 3-(Heptafluoropropyl)-5-(trifluoromethyl)-1H-pyrazole

Database IDs

• MDL Number: MFCD00156054
• PubChem SID: 160972559
• PubChem CID: 2782582

CALCULATED PROPERTIES

• Acid pKa: 9.054088
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.7401435
• LogD (pH = 7.4): 3.7309728
• Log P: 3.7402637
• Molar Refractivity: 40.5343 cm^3
• Polarizability: 14.360499 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false