N-(3,4-Difluorophenyl)-2-(4-(2-fluorophenyl)-1-piperazinyl)acetamide , CAS No.303091-72-7

CAS: 303091-72-7 Cat. No.: N973631 Peso molecular: 349.300 Número EC: 652-990-4

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1CN(CCN1CC(=O)NC2=CC(=C(C=C2)F)F)C3=CC=CC=C3F
• IUPAC Name: N-(3,4-difluorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]acetamide
• InChIKey: YZBLPDKTIKBFDS-UHFFFAOYSA-N
• INCHI: 1S/C18H18F3N3O/c19-14-6-5-13(11-16(14)21)22-18(25)12-23-7-9-24(10-8-23)17-4-2-1-3-15(17)20/h1-6,11H,7-10,12H2,(H,22,25)
• Peso molecular: 349.300

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: Alpha amino acid amides N-arylpiperazines N-piperazineacetamides Anilides Aniline and substituted anilines N-arylamides Dialkylarylamines N-alkylpiperazines Fluorobenzenes Aryl fluorides Trialkylamines Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives Organic oxides Organofluorides Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid amide - Phenylpiperazine - N-arylpiperazine - Alpha-amino acid or derivatives - N-piperazineacetamide - Anilide - Tertiary aliphatic/aromatic amine - N-arylamide - Dialkylarylamine - Aniline or substituted anilines - N-alkylpiperazine - Fluorobenzene - Halobenzene - Benzenoid - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Amino acid or derivatives - Tertiary aliphatic amine - Tertiary amine - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organopnictogen compound - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Amine - Organic oxygen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Organic oxide - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 349.300 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 349.14 Da
• Monoisotopic Mass: 349.14 Da
• Topological Polar Surface Area: 35.600 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 445.000
• 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