3-fluoro-2-(1,2,4-oxadiazol-3-yl)aniline

• ChemBase ID: 96884
• Molecular Formular: C8H6FN3O
• Molecular Mass: 179.1511432
• Monoisotopic Mass: 179.04949005
• SMILES: Fc1cccc(c1c1nocn1)N
• Canonical SMILES: Nc1cccc(c1c1ncon1)F
• InChI: InChI=1S/C8H6FN3O/c9-5-2-1-3-6(10)7(5)8-11-4-13-12-8/h1-4H,10H2
• InChIKey: WYIONXUYNTVUEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-2-(1,2,4-oxadiazol-3-yl)aniline
• IUPAC Traditional name: 3-fluoro-2-(1,2,4-oxadiazol-3-yl)aniline
• Synonyms: 3-Fluoro-2-(1,2,4-oxadiazol-3-yl)aniline

Database IDs

• CAS Number: 519056-63-4
• MDL Number: MFCD02179894
• PubChem SID: 162083528
• PubChem CID: 2804428

CALCULATED PROPERTIES

• Acid pKa: 19.139006
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4853383
• LogD (pH = 7.4): 1.4853703
• Log P: 1.4853706
• Molar Refractivity: 57.002 cm^3
• Polarizability: 16.590614 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful