4-bromo-3,5-dimethyl-1-(2,2,2-trifluoroethyl)-1H-pyrazole

• ChemBase ID: 244126
• Molecular Formular: C7H8BrF3N2
• Molecular Mass: 257.0510296
• Monoisotopic Mass: 255.98229493
• SMILES: n1(nc(c(c1C)Br)C)CC(F)(F)F
• Canonical SMILES: Cc1nn(c(c1Br)C)CC(F)(F)F
• InChI: InChI=1S/C7H8BrF3N2/c1-4-6(8)5(2)13(12-4)3-7(9,10)11/h3H2,1-2H3
• InChIKey: IBLIYXMGFLKLDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3,5-dimethyl-1-(2,2,2-trifluoroethyl)-1H-pyrazole
• IUPAC Traditional name: 4-bromo-3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazole
• Synonyms: 4-bromo-3,5-dimethyl-1-(2,2,2-trifluoroethyl)-1H-pyrazole

Database IDs

• MDL Number: MFCD13188370
• PubChem SID: 164300036
• PubChem CID: 62128429

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.455236
• LogD (pH = 7.4): 2.455878
• Log P: 2.4558861
• Molar Refractivity: 57.7755 cm^3
• Polarizability: 16.94666 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.044

Product Information

• Purity: 95%