3,5-bis(heptafluoropropan-2-yl)-1-phenyl-1H-pyrazole

• ChemBase ID: 100484
• Molecular Formular: C15H6F14N2
• Molecular Mass: 480.1991848
• Monoisotopic Mass: 480.03074328
• SMILES: n1(c2ccccc2)c(cc(n1)C(C(F)(F)F)(C(F)(F)F)F)C(C(F)(F)F)(C(F)(F)F)F
• Canonical SMILES: FC(C(F)(F)F)(C(F)(F)F)c1cc(nn1c1ccccc1)C(C(F)(F)F)(C(F)(F)F)F
• InChI: InChI=1S/C15H6F14N2/c16-10(12(18,19)20,13(21,22)23)8-6-9(11(17,14(24,25)26)15(27,28)29)31(30-8)7-4-2-1-3-5-7/h1-6H
• InChIKey: IBPRXKVIRLEZQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-bis(heptafluoropropan-2-yl)-1-phenyl-1H-pyrazole
• IUPAC Traditional name: 3,5-bis(heptafluoropropan-2-yl)-1-phenylpyrazole
• Synonyms: 3,5-Bis(heptafluoroisopropyl)-1-phenylpyrazole

Database IDs

• MDL Number: MFCD01320792
• PubChem SID: 162086549
• PubChem CID: 44717758

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.3998547
• LogD (pH = 7.4): 6.399856
• Log P: 6.399856
• Molar Refractivity: 75.0928 cm^3
• Polarizability: 27.169252 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant