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

• ChemBase ID: 94655
• Molecular Formular: C13H6F10N2
• Molecular Mass: 380.184172
• Monoisotopic Mass: 380.0371304
• SMILES: n1c(C(F)(F)F)cc(n1c1ccccc1)C(C(C(F)(F)F)(F)F)(F)F
• Canonical SMILES: FC(c1nn(c(c1)C(C(C(F)(F)F)(F)F)(F)F)c1ccccc1)(F)F
• InChI: InChI=1S/C13H6F10N2/c14-10(15,12(19,20)13(21,22)23)9-6-8(11(16,17)18)24-25(9)7-4-2-1-3-5-7/h1-6H
• InChIKey: VGGSGZKRTOUGOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(heptafluoropropyl)-1-phenyl-3-(trifluoromethyl)-1H-pyrazole
• IUPAC Traditional name: 5-(heptafluoropropyl)-1-phenyl-3-(trifluoromethyl)pyrazole
• Synonyms: 5(3)-(Heptafluoropropyl)-1-phenyl-3(5)-(trifluoromethyl)pyrazole 97%

Database IDs

• MDL Number: MFCD00156052
• PubChem SID: 162081309
• PubChem CID: 2774949

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: 23.513353 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant