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

• ChemBase ID: 93572
• Molecular Formular: C13H6F10N2
• Molecular Mass: 380.184172
• Monoisotopic Mass: 380.0371304
• SMILES: n1(c2ccccc2)c(cc(n1)C(C(C(F)(F)F)(F)F)(F)F)C(F)(F)F
• Canonical SMILES: FC(c1cc(nn1c1ccccc1)C(C(C(F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C13H6F10N2/c14-10(15,12(19,20)13(21,22)23)8-6-9(11(16,17)18)25(24-8)7-4-2-1-3-5-7/h1-6H
• InChIKey: UODSQAMBNBPDIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00156053
• PubChem SID: 162080257
• PubChem CID: 2782580

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.521898
• LogD (pH = 7.4): 5.5218983
• Log P: 5.5218983
• Molar Refractivity: 65.2086 cm^3
• Polarizability: 23.513016 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant