4-bromo-1-(oxan-2-yl)-3-(trifluoromethyl)-1H-pyrazole

• ChemBase ID: 801352
• Molecular Formular: C9H10BrF3N2O
• Molecular Mass: 299.0877096
• Monoisotopic Mass: 297.99285961
• SMILES: n1(nc(c(c1)Br)C(F)(F)F)C1OCCCC1
• Canonical SMILES: Brc1cn(nc1C(F)(F)F)C1CCCCO1
• InChI: InChI=1S/C9H10BrF3N2O/c10-6-5-15(7-3-1-2-4-16-7)14-8(6)9(11,12)13/h5,7H,1-4H2
• InChIKey: IFOQDCIJCOHTRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-(oxan-2-yl)-3-(trifluoromethyl)-1H-pyrazole
• IUPAC Traditional name: 4-bromo-1-(oxan-2-yl)-3-(trifluoromethyl)pyrazole
• Synonyms: 4-BROMO-1-TETRAHYDRO-2H-PYRAN-2-YL-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3341243
• LogD (pH = 7.4): 3.3341246
• Log P: 3.3341246
• Molar Refractivity: 66.2194 cm^3
• Polarizability: 20.789997 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%