1-{[3-(4-Fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine , CAS No.1098360-23-6

CAS: 1098360-23-6 Cat. No.: F983024 Molecular Weight: 262.29 PubChem CID: 43237157

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CN(CCN1)CC2=NC(=NO2)C3=CC=C(C=C3)F
• IUPAC Name: 3-(4-fluorophenyl)-5-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
• InChIKey: RQCZCAFWHDMFIA-UHFFFAOYSA-N
• INCHI: 1S/C13H15FN4O/c14-11-3-1-10(2-4-11)13-16-12(19-17-13)9-18-7-5-15-6-8-18/h1-4,15H,5-9H2
• Isomeric SMILES: C1CN(CCN1)CC2=NC(=NO2)C3=CC=C(C=C3)F
• PubChem CID: 43237157
• Molecular Weight: 262.29

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Oxadiazoles
        • Level5 1,2,4-oxadiazoles
          • Level6 Phenyloxadiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Oxadiazoles
• Intermediate Tree Nodes: 1,2,4-oxadiazoles
• Direct Parent: Phenyloxadiazoles
• Alternative Parents: N-alkylpiperazines Fluorobenzenes Aralkylamines Aryl fluorides Heteroaromatic compounds Trialkylamines Oxacyclic compounds Dialkylamines Azacyclic compounds Organooxygen compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyl-1,2,4-oxadiazole - Fluorobenzene - Halobenzene - N-alkylpiperazine - Aralkylamine - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - 1,4-diazinane - Piperazine - Benzenoid - Heteroaromatic compound - Tertiary amine - Tertiary aliphatic amine - Secondary amine - Secondary aliphatic amine - Azacycle - Oxacycle - Amine - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenyloxadiazoles. These are polycyclic aromatic compounds containing a benzene ring linked to a 1,2,4-oxadiazole ring through a CC or CN bond.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 262.280 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 262.123 Da
• Monoisotopic Mass: 262.123 Da
• Topological Polar Surface Area: 54.200 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 280.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1