5-(2-bromophenyl)-1-methyl-3-(trifluoromethyl)-1H-pyrazole

• ChemBase ID: 101443
• Molecular Formular: C11H8BrF3N2
• Molecular Mass: 305.0938296
• Monoisotopic Mass: 303.98229493
• SMILES: c1(nn(c(c1)c1c(Br)cccc1)C)C(F)(F)F
• Canonical SMILES: Cn1nc(cc1c1ccccc1Br)C(F)(F)F
• InChI: InChI=1S/C11H8BrF3N2/c1-17-9(6-10(16-17)11(13,14)15)7-4-2-3-5-8(7)12/h2-6H,1H3
• InChIKey: UKDUPCWWWMHDRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-bromophenyl)-1-methyl-3-(trifluoromethyl)-1H-pyrazole
• IUPAC Traditional name: 5-(2-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazole
• Synonyms: 5-(2-bromophenyl)-1-methyl-3-(trifluoromethyl)-1H-pyrazole

Database IDs

• CAS Number: 906352-89-4
• MDL Number: MFCD09817512
• PubChem SID: 162087561
• PubChem CID: 24229660

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.000783
• LogD (pH = 7.4): 4.000784
• Log P: 4.000784
• Molar Refractivity: 73.1996 cm^3
• Polarizability: 23.84192 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%