[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methanamine hydrochloride

• ChemBase ID: 121102
• Molecular Formular: C9H9ClFN3O
• Molecular Mass: 229.6386632
• Monoisotopic Mass: 229.04181782
• SMILES: n1c(noc1CN)c1ccc(cc1)F.Cl
• Canonical SMILES: NCc1onc(n1)c1ccc(cc1)F.Cl
• InChI: InChI=1S/C9H8FN3O.ClH/c10-7-3-1-6(2-4-7)9-12-8(5-11)14-13-9;/h1-4H,5,11H2;1H
• InChIKey: UGOGZHIUMKIBLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methanamine hydrochloride
• IUPAC Traditional name: [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methanamine hydrochloride
• Synonyms: (3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl)methanamine hydrochloride

Database IDs

• PubChem SID: 162215455
• PubChem CID: 53433564

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.016935661
• LogD (pH = 7.4): 1.4142358
• Log P: 1.5944568
• Molar Refractivity: 60.102 cm^3
• Polarizability: 18.771763 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl