{2-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]ethyl}(methyl)amine

• ChemBase ID: 37876
• Molecular Formular: C11H12FN3O
• Molecular Mass: 221.2308832
• Monoisotopic Mass: 221.09644024
• SMILES: N(CCc1nc(on1)c1ccccc1F)C
• Canonical SMILES: CNCCc1noc(n1)c1ccccc1F
• InChI: InChI=1S/C11H12FN3O/c1-13-7-6-10-14-11(16-15-10)8-4-2-3-5-9(8)12/h2-5,13H,6-7H2,1H3
• InChIKey: ZGRKRQBJDMVDIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]ethyl}(methyl)amine
• IUPAC Traditional name: {2-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]ethyl}(methyl)amine
• Synonyms: {2-[5-(2-Fluorophenyl)-1,2,4-oxadiazol-3-yl]-ethyl}methylamine

Database IDs

• MDL Number: MFCD12028388
• PubChem SID: 161001183
• PubChem CID: 25220756

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0781949
• LogD (pH = 7.4): 0.19811246
• Log P: 2.177138
• Molar Refractivity: 69.4502 cm^3
• Polarizability: 22.369347 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false