5-(1-bromoethyl)-3-(trifluoromethyl)-1,2,4-oxadiazole

• ChemBase ID: 60394
• Molecular Formular: C5H4BrF3N2O
• Molecular Mass: 244.9972696
• Monoisotopic Mass: 243.94590942
• SMILES: c1(nc(on1)C(Br)C)C(F)(F)F
• Canonical SMILES: CC(c1onc(n1)C(F)(F)F)Br
• InChI: InChI=1S/C5H4BrF3N2O/c1-2(6)3-10-4(11-12-3)5(7,8)9/h2H,1H3
• InChIKey: XVZLXGWSJWBPRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-bromoethyl)-3-(trifluoromethyl)-1,2,4-oxadiazole
• IUPAC Traditional name: 5-(1-bromoethyl)-3-(trifluoromethyl)-1,2,4-oxadiazole
• Synonyms: 5-(1-Bromoethyl)-3-(trifluoromethyl)-1,2,4-oxadiazole

Database IDs

• MDL Number: MFCD19103370
• PubChem SID: 162026135
• PubChem CID: 56760732

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7758627
• LogD (pH = 7.4): 2.7758627
• Log P: 2.7758627
• Molar Refractivity: 38.98 cm^3
• Polarizability: 13.992599 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false