1-(3-Fluoro-4-methylbenzoyl)piperazine hydrochloride - ≥95% , CAS No.1181457-89-5

CAS: 1181457-89-5 Cat. No.: F1013404 Molecular Weight: 258.71 EC Number: 107-337-3 PubChem CID: 45791551

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=C(C=C(C=C1)C(=O)N2CCNCC2)F.Cl
• IUPAC Name: (3-fluoro-4-methylphenyl)-piperazin-1-ylmethanone;hydrochloride
• InChIKey: SIHJOWSVHCATNJ-UHFFFAOYSA-N
• INCHI: 1S/C12H15FN2O.ClH/c1-9-2-3-10(8-11(9)13)12(16)15-6-4-14-5-7-15;/h2-3,8,14H,4-7H2,1H3;1H
• Isomeric SMILES: CC1=C(C=C(C=C1)C(=O)N2CCNCC2)F.Cl
• PubChem CID: 45791551
• Molecular Weight: 258.71

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Toluenes
        • Level5 Toluamides
          • Level6 p-Toluamides
            • Level7 N,N-dialkyl-p-toluamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Toluamides - p-Toluamides
• Direct Parent: N,N-dialkyl-p-toluamides
• Alternative Parents: 3-halobenzoic acids and derivatives Benzamides Benzoyl derivatives Fluorobenzenes Piperazines Aryl fluorides Tertiary carboxylic acid amides Tertiary amines Amino acids and derivatives Azacyclic compounds Dialkylamines Hydrocarbon derivatives Hydrochlorides Organic oxides Organofluorides Organooxygen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N,n-dialkyl-p-toluamide - Halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - Benzoyl - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - 1,4-diazinane - Piperazine - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Tertiary amine - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Secondary aliphatic amine - Secondary amine - Organic oxygen compound - Organic nitrogen compound - Hydrochloride - Amine - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organohalogen compound - Organofluoride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n,n-dialkyl-p-toluamides. These are aromatic that contain a m-toluamide, where the carboxamide group is N- substituted with two alkyl chains.
• 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: 258.720 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 258.094 Da
• Monoisotopic Mass: 258.094 Da
• Topological Polar Surface Area: 32.299 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 253.000
• 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: 2

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