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

• ChemBase ID: 801355
• Molecular Formular: C9H11F3N2O
• Molecular Mass: 220.1916496
• Monoisotopic Mass: 220.08234764
• SMILES: n1(nc(cc1)C(F)(F)F)C1OCCCC1
• Canonical SMILES: FC(c1ccn(n1)C1CCCCO1)(F)F
• InChI: InChI=1S/C9H11F3N2O/c10-9(11,12)7-4-5-14(13-7)8-3-1-2-6-15-8/h4-5,8H,1-3,6H2
• InChIKey: RFKYKJNULUAAHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5653713
• LogD (pH = 7.4): 2.565372
• Log P: 2.565372
• Molar Refractivity: 58.5966 cm^3
• Polarizability: 17.620815 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%