1-phenyl-3,5-bis(trifluoromethyl)-1H-pyrazole

• ChemBase ID: 93322
• Molecular Formular: C11H6F6N2
• Molecular Mass: 280.1691592
• Monoisotopic Mass: 280.04351752
• SMILES: n1(c2ccccc2)c(cc(n1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: FC(c1cc(nn1c1ccccc1)C(F)(F)F)(F)F
• InChI: InChI=1S/C11H6F6N2/c12-10(13,14)8-6-9(11(15,16)17)19(18-8)7-4-2-1-3-5-7/h1-6H
• InChIKey: IYNLHYNHSRWJHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-3,5-bis(trifluoromethyl)-1H-pyrazole
• IUPAC Traditional name: 1-phenyl-3,5-bis(trifluoromethyl)pyrazole
• Synonyms: 3,5-Bis(trifluoromethyl)-1-phenylpyrazole

Database IDs

• CAS Number: 140647-19-4
• MDL Number: MFCD00153671
• PubChem SID: 162080007
• PubChem CID: 2736180

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.1206126
• LogD (pH = 7.4): 4.1206126
• Log P: 4.1206126
• Molar Refractivity: 55.8726 cm^3
• Polarizability: 19.99796 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant