5-(2-fluorophenyl)-1,3,4-oxadiazol-2-amine

• ChemBase ID: 34601
• Molecular Formular: C8H6FN3O
• Molecular Mass: 179.1511432
• Monoisotopic Mass: 179.04949005
• SMILES: n1c(oc(n1)N)c1ccccc1F
• Canonical SMILES: Nc1nnc(o1)c1ccccc1F
• InChI: InChI=1S/C8H6FN3O/c9-6-4-2-1-3-5(6)7-11-12-8(10)13-7/h1-4H,(H2,10,12)
• InChIKey: JZHJJYLHTLIBEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 312272-59-6
• MDL Number: MFCD00468338
• PubChem SID: 160997908
• PubChem CID: 684415

CALCULATED PROPERTIES

• Acid pKa: 12.546455
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9774812
• LogD (pH = 7.4): 0.97747886
• Log P: 0.9774818
• Molar Refractivity: 56.4753 cm^3
• Polarizability: 16.585987 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false