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

• ChemBase ID: 124139
• Molecular Formular: C8H6FN3O
• Molecular Mass: 179.1511432
• Monoisotopic Mass: 179.04949005
• SMILES: n1c(noc1N)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1noc(n1)N
• InChI: InChI=1S/C8H6FN3O/c9-6-3-1-5(2-4-6)7-11-8(10)13-12-7/h1-4H,(H2,10,11,12)
• InChIKey: IKTCXNQNMSEVOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218492
• PubChem CID: 49651982

CALCULATED PROPERTIES

• Acid pKa: 11.660261
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2030497
• LogD (pH = 7.4): 2.2030292
• Log P: 2.203052
• Molar Refractivity: 56.4753 cm^3
• Polarizability: 16.575794 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true