3-(4-fluorophenyl)-5-methyl-1,2,4-oxadiazole

• ChemBase ID: 291380
• Molecular Formular: C9H7FN2O
• Molecular Mass: 178.1630832
• Monoisotopic Mass: 178.05424107
• SMILES: Cc1nc(c2ccc(F)cc2)no1
• Canonical SMILES: Fc1ccc(cc1)c1noc(n1)C
• InChI: InChI=1S/C9H7FN2O/c1-6-11-9(12-13-6)7-2-4-8(10)5-3-7/h2-5H,1H3
• InChIKey: VXNKMOCSLKMDHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)-5-methyl-1,2,4-oxadiazole
• IUPAC Traditional name: 3-(4-fluorophenyl)-5-methyl-1,2,4-oxadiazole
• Synonyms: 3-(4-Fluorophenyl)-5-methyl-1,2,4-oxadiazole

Database IDs

• CAS Number: 196301-98-1
• MDL Number: MFCD17214258
• PubChem SID: 180676911
• PubChem CID: 53216921

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5039499
• LogD (pH = 7.4): 2.5039499
• Log P: 2.5039499
• Molar Refractivity: 56.7423 cm^3
• Polarizability: 17.168245 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%