3,5-bis(trifluoromethyl)-1,2-oxazole

• ChemBase ID: 93523
• Molecular Formular: C5HF6NO
• Molecular Mass: 205.0579592
• Monoisotopic Mass: 204.99623298
• SMILES: o1nc(cc1C(F)(F)F)C(F)(F)F
• Canonical SMILES: FC(c1onc(c1)C(F)(F)F)(F)F
• InChI: InChI=1S/C5HF6NO/c6-4(7,8)2-1-3(13-12-2)5(9,10)11/h1H
• InChIKey: IQBXWRQAJNQQMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-bis(trifluoromethyl)-1,2-oxazole
• IUPAC Traditional name: 3,5-bis(trifluoromethyl)-1,2-oxazole
• Synonyms: 3,5-Bis(trifluoromethyl)isoxazole

Database IDs

• MDL Number: MFCD08059510
• PubChem SID: 162080208
• PubChem CID: 26967829

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3993397
• LogD (pH = 7.4): 2.3993397
• Log P: 2.3993397
• Molar Refractivity: 28.9529 cm^3
• Polarizability: 9.998114 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Light Sensitive