5-(4-fluorophenyl)-2,3-dihydro-1,3,4-oxadiazol-2-one

• ChemBase ID: 251187
• Molecular Formular: C8H5FN2O2
• Molecular Mass: 180.1359032
• Monoisotopic Mass: 180.03350563
• SMILES: o1c(n[nH]c1=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]c(=O)o1
• InChI: InChI=1S/C8H5FN2O2/c9-6-3-1-5(2-4-6)7-10-11-8(12)13-7/h1-4H,(H,11,12)
• InChIKey: GJHOBBCSKKRRBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-fluorophenyl)-2,3-dihydro-1,3,4-oxadiazol-2-one
• IUPAC Traditional name: 5-(4-fluorophenyl)-3H-1,3,4-oxadiazol-2-one
• Synonyms: 5-(4-fluorophenyl)-2,3-dihydro-1,3,4-oxadiazol-2-one

Database IDs

• CAS Number: 121649-18-1
• PubChem SID: 164307097
• PubChem CID: 2535079

CALCULATED PROPERTIES

• Acid pKa: 7.2525263
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7975756
• LogD (pH = 7.4): 1.4878296
• Log P: 1.8043119
• Molar Refractivity: 42.1027 cm^3
• Polarizability: 15.694121 Å^3
• Polar Surface Area: 50.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.13

Product Information

• Purity: 95%