2-[4-(4-Nitrophenyl)piperazino]ethyl 4-fluorobenzenecarboxylate - ≥90% , CAS No.338748-59-7

CAS: 338748-59-7 Cat. No.: N936679 Molecular Weight: 373.400

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Purity

≥90%

Names and Identifiers

• Canonical Smiles: C1CN(CCN1CCOC(=O)C2=CC=C(C=C2)F)C3=CC=C(C=C3)[N+](=O)[O-]
• IUPAC Name: 2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl 4-fluorobenzoate
• InChIKey: SDCUMROJRGHTPN-UHFFFAOYSA-N
• INCHI: 1S/C19H20FN3O4/c20-16-3-1-15(2-4-16)19(24)27-14-13-21-9-11-22(12-10-21)17-5-7-18(8-6-17)23(25)26/h1-8H,9-14H2
• Molecular Weight: 373.400

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 4-halobenzoic acids and derivatives Benzoic acid esters Nitrobenzenes Aniline and substituted anilines Benzoyl derivatives Dialkylarylamines Nitroaromatic compounds Fluorobenzenes N-alkylpiperazines Aryl fluorides Amino acids and derivatives Trialkylamines Carboxylic acid esters Organic oxoazanium compounds Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Hydrocarbon derivatives Organic salts Organofluorides Organooxygen compounds Organic oxides Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-arylpiperazine - Phenylpiperazine - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzoate ester - Benzoic acid or derivatives - Nitrobenzene - Nitroaromatic compound - Tertiary aliphatic/aromatic amine - Benzoyl - Dialkylarylamine - Aniline or substituted anilines - N-alkylpiperazine - Halobenzene - Fluorobenzene - Monocyclic benzene moiety - Benzenoid - Aryl halide - Aryl fluoride - Amino acid or derivatives - Organic nitro compound - Carboxylic acid ester - C-nitro compound - Tertiary amine - Tertiary aliphatic amine - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Azacycle - Propargyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Organic 1,3-dipolar compound - Organic oxide - Organic oxygen compound - Organic salt - Organic nitrogen compound - Amine - Organohalogen compound - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - 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: 373.400 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 373.144 Da
• Monoisotopic Mass: 373.144 Da
• Topological Polar Surface Area: 78.600 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 492.000
• 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