4-bromo-1-(2,2,2-trifluoroethyl)-1H-pyrazole

• ChemBase ID: 801106
• Molecular Formular: C5H4BrF3N2
• Molecular Mass: 228.9978696
• Monoisotopic Mass: 227.9509948
• SMILES: n1(ncc(c1)Br)CC(F)(F)F
• Canonical SMILES: FC(Cn1ncc(c1)Br)(F)F
• InChI: InChI=1S/C5H4BrF3N2/c6-4-1-10-11(2-4)3-5(7,8)9/h1-2H,3H2
• InChIKey: ODBMLKPFRGSZSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-(2,2,2-trifluoroethyl)-1H-pyrazole
• IUPAC Traditional name: 4-bromo-1-(2,2,2-trifluoroethyl)pyrazole
• Synonyms: 4-BROMO-1-(2,2,2-TRIFLUOROETHYL)-1H-PYRAZOLE

Database IDs

• CAS Number: 1049730-37-1

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1249354
• LogD (pH = 7.4): 2.1249545
• Log P: 2.1249547
• Molar Refractivity: 48.0343 cm^3
• Polarizability: 13.61116 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%