1-(2-Fluoro-4-nitrophenyl)-4-(methylsulfonyl)piperazine , CAS No.864146-94-1

CAS: 864146-94-1 Cat. No.: F1016171 Molecular Weight: 303.31 PubChem CID: 3830279

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CS(=O)(=O)N1CCN(CC1)C2=C(C=C(C=C2)[N+](=O)[O-])F
• IUPAC Name: 1-(2-fluoro-4-nitrophenyl)-4-methylsulfonylpiperazine
• InChIKey: LBIZFPLNGKYPSX-UHFFFAOYSA-N
• INCHI: 1S/C11H14FN3O4S/c1-20(18,19)14-6-4-13(5-7-14)11-3-2-9(15(16)17)8-10(11)12/h2-3,8H,4-7H2,1H3
• Isomeric SMILES: CS(=O)(=O)N1CCN(CC1)C2=C(C=C(C=C2)[N+](=O)[O-])F
• PubChem CID: 3830279
• Molecular Weight: 303.31

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 Aryl fluorides Organosulfonamides Organic sulfonamides Sulfonyls Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic salts Organofluorides Hydrocarbon derivatives Organic oxides Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-arylpiperazine - Phenylpiperazine - Nitrobenzene - Tertiary aliphatic/aromatic amine - Nitroaromatic compound - Dialkylarylamine - Aniline or substituted anilines - Halobenzene - Fluorobenzene - Aryl fluoride - Organic sulfonic acid amide - Benzenoid - Organosulfonic acid amide - Aryl halide - Monocyclic benzene moiety - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Organic nitro compound - C-nitro compound - Tertiary amine - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Azacycle - Organic oxoazanium - Amine - Organic nitrogen compound - Organofluoride - Organonitrogen compound - Organohalogen compound - Organosulfur compound - Organic salt - Hydrocarbon derivative - Organic oxide - Organic oxygen 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: 303.310 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 303.069 Da
• Monoisotopic Mass: 303.069 Da
• Topological Polar Surface Area: 94.800 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 453.000
• 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