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

• ChemBase ID: 244020
• Molecular Formular: C9H7FN2O
• Molecular Mass: 178.1630832
• Monoisotopic Mass: 178.05424107
• SMILES: c1(nnc(o1)C)c1c(F)cccc1
• Canonical SMILES: Cc1nnc(o1)c1ccccc1F
• InChI: InChI=1S/C9H7FN2O/c1-6-11-12-9(13-6)7-4-2-3-5-8(7)10/h2-5H,1H3
• InChIKey: PWMZJXPHADCOBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01617922
• PubChem SID: 164299930
• PubChem CID: 19554507

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2452223
• LogD (pH = 7.4): 1.2452224
• Log P: 1.2452224
• Molar Refractivity: 56.7423 cm^3
• Polarizability: 17.178286 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 37 - 39°C
• Hydrophobicity(logP): 1.134

Product Information

• Purity: 95%