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

• ChemBase ID: 34624
• Molecular Formular: C8H6FN3O
• Molecular Mass: 179.1511432
• Monoisotopic Mass: 179.04949005
• SMILES: c1cc(cc(c1)c1oc(nn1)N)F
• Canonical SMILES: Fc1cccc(c1)c1nnc(o1)N
• InChI: InChI=1S/C8H6FN3O/c9-6-3-1-2-5(4-6)7-11-12-8(10)13-7/h1-4H,(H2,10,12)
• InChIKey: MECVUWDGVBDYDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 341978-66-3
• MDL Number: MFCD09028454
• PubChem SID: 160997931
• PubChem CID: 20113026

CALCULATED PROPERTIES

• Acid pKa: 12.85991
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9774811
• LogD (pH = 7.4): 0.97748035
• Log P: 0.9774818
• Molar Refractivity: 56.4753 cm^3
• Polarizability: 16.581121 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.414

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%