1-(4-Fluoro-2-nitrophenyl)-4-methylpiperazine , CAS No.432531-43-6

CAS: 432531-43-6 Cat. No.: F1033279 Molecular Weight: 239.25 PubChem CID: 2915664

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CN1CCN(CC1)C2=C(C=C(C=C2)F)[N+](=O)[O-]
• IUPAC Name: 1-(4-fluoro-2-nitrophenyl)-4-methylpiperazine
• InChIKey: SVXUJOMAWXJSIK-UHFFFAOYSA-N
• INCHI: 1S/C11H14FN3O2/c1-13-4-6-14(7-5-13)10-3-2-9(12)8-11(10)15(16)17/h2-3,8H,4-7H2,1H3
• Isomeric SMILES: CN1CCN(CC1)C2=C(C=C(C=C2)F)[N+](=O)[O-]
• PubChem CID: 2915664
• Molecular Weight: 239.25

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Nitrobenzenes Aniline and substituted anilines Dialkylarylamines Nitroaromatic compounds Fluorobenzenes N-methylpiperazines Aryl fluorides Trialkylamines Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Organofluorides Organopnictogen compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Nitrobenzene - Nitroaromatic compound - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Halobenzene - Fluorobenzene - N-methylpiperazine - N-alkylpiperazine - Aryl halide - Monocyclic benzene moiety - Aryl fluoride - Benzenoid - Organic nitro compound - Tertiary aliphatic amine - Tertiary amine - C-nitro compound - Organic 1,3-dipolar compound - Azacycle - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organopnictogen compound - Organohalogen compound - Organic nitrogen compound - Organofluoride - Organonitrogen compound - Amine - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.
• 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: 239.250 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 239.107 Da
• Monoisotopic Mass: 239.107 Da
• Topological Polar Surface Area: 52.300 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 276.000
• 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