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

• ChemBase ID: 121101
• Molecular Formular: C9H8BrClFN3O
• Molecular Mass: 308.5347232
• Monoisotopic Mass: 306.95232979
• SMILES: c1(nc(on1)CN)c1c(cc(cc1)Br)F.Cl
• Canonical SMILES: NCc1onc(n1)c1ccc(cc1F)Br.Cl
• InChI: InChI=1S/C9H7BrFN3O.ClH/c10-5-1-2-6(7(11)3-5)9-13-8(4-12)15-14-9;/h1-3H,4,12H2;1H
• InChIKey: WJDKCGGGCLTLIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215454
• PubChem CID: 71308056

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7585013
• LogD (pH = 7.4): 2.1872945
• Log P: 2.3662026
• Molar Refractivity: 67.7248 cm^3
• Polarizability: 21.740623 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl