(2-Fluorophenyl)(4-(4-nitrophenyl)piperazin-1-yl)methanone - ≥97% , CAS No.326902-18-5

CAS: 326902-18-5 Cat. No.: F948367 Molecular Weight: 329.320

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1CN(CCN1C2=CC=C(C=C2)[N+](=O)[O-])C(=O)C3=CC=CC=C3F
• IUPAC Name: (2-fluorophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
• InChIKey: BZATYVJTWOUJCY-UHFFFAOYSA-N
• INCHI: 1S/C17H16FN3O3/c18-16-4-2-1-3-15(16)17(22)20-11-9-19(10-12-20)13-5-7-14(8-6-13)21(23)24/h1-8H,9-12H2
• Molecular Weight: 329.320

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 2-halobenzoic acids and derivatives Benzamides Nitrobenzenes Aniline and substituted anilines Benzoyl derivatives Dialkylarylamines Nitroaromatic compounds Fluorobenzenes Aryl fluorides Vinylogous halides Tertiary carboxylic acid amides Amino acids and derivatives Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Organooxygen compounds Hydrocarbon derivatives Organic oxides Organic salts Organofluorides Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-arylpiperazine - Phenylpiperazine - 2-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Nitrobenzene - Benzamide - Benzoic acid or derivatives - Nitroaromatic compound - Aniline or substituted anilines - Dialkylarylamine - Benzoyl - Tertiary aliphatic/aromatic amine - Halobenzene - Fluorobenzene - Aryl fluoride - Aryl halide - Benzenoid - Monocyclic benzene moiety - Vinylogous halide - Tertiary carboxylic acid amide - Tertiary amine - Carboxamide group - Organic nitro compound - C-nitro compound - Amino acid or derivatives - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organic salt - Amine - Organooxygen compound - Organonitrogen compound - Organohalogen compound - Hydrocarbon derivative - Organofluoride - 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: 329.320 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 329.118 Da
• Monoisotopic Mass: 329.118 Da
• Topological Polar Surface Area: 69.400 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 454.000
• 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