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

• ChemBase ID: 235750
• Molecular Formular: C7H9BrF2N2
• Molecular Mass: 239.0605664
• Monoisotopic Mass: 237.99171674
• SMILES: n1(nc(c(c1C)Br)C)CC(F)F
• Canonical SMILES: FC(Cn1nc(c(c1C)Br)C)F
• InChI: InChI=1S/C7H9BrF2N2/c1-4-7(8)5(2)12(11-4)3-6(9)10/h6H,3H2,1-2H3
• InChIKey: IZDUJIAEQDMFGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16686987
• PubChem SID: 164291660
• PubChem CID: 62130093

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9664264
• LogD (pH = 7.4): 1.967117
• Log P: 1.9671258
• Molar Refractivity: 56.8858 cm^3
• Polarizability: 16.95425 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.326

Product Information

• Purity: 95%