(4-Aminophenyl)[4-(2-fluorophenyl)piperazino]methanone , CAS No.885949-71-3

CAS: 885949-71-3 Cat. No.: A1347260 Molecular Weight: 299.35 PubChem CID: 2783218

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CN(CCN1C2=CC=CC=C2F)C(=O)C3=CC=C(C=C3)N
• IUPAC Name: (4-aminophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
• InChIKey: UKRYHOAUMZSDTE-UHFFFAOYSA-N
• INCHI: 1S/C17H18FN3O/c18-15-3-1-2-4-16(15)20-9-11-21(12-10-20)17(22)13-5-7-14(19)8-6-13/h1-8H,9-12,19H2
• Isomeric SMILES: C1CN(CCN1C2=CC=CC=C2F)C(=O)C3=CC=C(C=C3)N
• PubChem CID: 2783218
• Molecular Weight: 299.35

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 Aminobenzamides Benzamides Aniline and substituted anilines Benzoyl derivatives Dialkylarylamines Fluorobenzenes Aryl fluorides Tertiary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Organic oxides Primary amines Organofluorides Organooxygen compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-arylpiperazine - Phenylpiperazine - Aminobenzamide - Aminobenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - Benzoyl - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Tertiary carboxylic acid amide - Tertiary amine - Amino acid or derivatives - Carboxamide group - Azacycle - Carboxylic acid derivative - Organonitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Organohalogen compound - Amine - Organooxygen compound - Organofluoride - Primary amine - 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

• Melt Point(°C): 161°
• Molecular Weight: 299.340 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 299.143 Da
• Monoisotopic Mass: 299.143 Da
• Topological Polar Surface Area: 49.600 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 376.000
• 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