5-[2-(bromomethyl)phenyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole

• ChemBase ID: 101442
• Molecular Formular: C12H10BrF3N2
• Molecular Mass: 319.1204096
• Monoisotopic Mass: 317.99794499
• SMILES: c1(nn(c(c1)c1c(CBr)cccc1)C)C(F)(F)F
• Canonical SMILES: BrCc1ccccc1c1cc(nn1C)C(F)(F)F
• InChI: InChI=1S/C12H10BrF3N2/c1-18-10(6-11(17-18)12(14,15)16)9-5-3-2-4-8(9)7-13/h2-6H,7H2,1H3
• InChIKey: CXKSXAITNFSMJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(bromomethyl)phenyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole
• IUPAC Traditional name: 5-[2-(bromomethyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole
• Synonyms: 5-[2-(bromomethyl)phenyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole

Database IDs

• CAS Number: 941716-87-6
• MDL Number: MFCD09879928
• PubChem SID: 162087560
• PubChem CID: 24229658

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.0047674
• LogD (pH = 7.4): 4.0047684
• Log P: 4.0047684
• Molar Refractivity: 78.4272 cm^3
• Polarizability: 25.54439 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%