1-(4-Bromo-5-fluoro-2-nitrophenyl)-4-methylpiperazine , CAS No.866135-67-3

CAS: 866135-67-3 Cat. No.: B951673 Molecular Weight: 318.15 PubChem CID: 4669244

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CN1CCN(CC1)C2=CC(=C(C=C2[N+](=O)[O-])Br)F
• IUPAC Name: 1-(4-bromo-5-fluoro-2-nitrophenyl)-4-methylpiperazine
• InChIKey: MPGYSAJHWBDYJE-UHFFFAOYSA-N
• INCHI: 1S/C11H13BrFN3O2/c1-14-2-4-15(5-3-14)10-7-9(13)8(12)6-11(10)16(17)18/h6-7H,2-5H2,1H3
• Isomeric SMILES: CN1CCN(CC1)C2=CC(=C(C=C2[N+](=O)[O-])Br)F
• PubChem CID: 4669244
• Molecular Weight: 318.15

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 N-methylpiperazines Fluorobenzenes Bromobenzenes Aryl fluorides Aryl bromides Trialkylamines Organic oxoazanium compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxides Hydrocarbon derivatives Organic salts Organobromides Organofluorides Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-arylpiperazine - Phenylpiperazine - Nitrobenzene - Tertiary aliphatic/aromatic amine - Nitroaromatic compound - Dialkylarylamine - Aniline or substituted anilines - N-methylpiperazine - Halobenzene - N-alkylpiperazine - Fluorobenzene - Bromobenzene - Benzenoid - Aryl fluoride - Aryl bromide - Monocyclic benzene moiety - Aryl halide - Organic nitro compound - C-nitro compound - Tertiary amine - Tertiary aliphatic amine - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Azacycle - Organic 1,3-dipolar compound - Organic oxoazanium - Organic oxygen compound - Organic nitrogen compound - Organohalogen compound - Organobromide - Organic salt - Amine - Organofluoride - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organic cation - 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: 318.140 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 317.018 Da
• Monoisotopic Mass: 317.018 Da
• Topological Polar Surface Area: 52.300 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 307.000
• 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