N-(3-chloro-4-fluorophenyl)piperidine-4-carboxamide - ≥98% , CAS No.1039868-09-1

CAS: 1039868-09-1 Cat. No.: N958450 Peso molecular: 256.700

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C1CNCCC1C(=O)NC2=CC(=C(C=C2)F)Cl
• IUPAC Name: N-(3-chloro-4-fluorophenyl)piperidine-4-carboxamide
• InChIKey: WOCFLAZWDRJVKP-UHFFFAOYSA-N
• INCHI: 1S/C12H14ClFN2O/c13-10-7-9(1-2-11(10)14)16-12(17)8-3-5-15-6-4-8/h1-2,7-8,15H,3-6H2,(H,16,17)
• Peso molecular: 256.700

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Anilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Anilides
• Alternative Parents: Piperidinecarboxamides N-arylamides Fluorobenzenes Chlorobenzenes Aryl fluorides Aryl chlorides Secondary carboxylic acid amides Amino acids and derivatives Dialkylamines Azacyclic compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Anilide - Piperidinecarboxamide - N-arylamide - Chlorobenzene - Fluorobenzene - Halobenzene - Aryl chloride - Aryl fluoride - Aryl halide - Piperidine - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Secondary amine - Carboxylic acid derivative - Secondary aliphatic amine - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organooxygen compound - Hydrocarbon derivative - Amine - Carbonyl group - Organic oxide - Organic oxygen compound - Organohalogen compound - Organochloride - Organofluoride - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.
• 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: 256.700 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 256.078 Da
• Monoisotopic Mass: 256.078 Da
• Topological Polar Surface Area: 41.100 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 271.000
• 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