N-(3-bromophenyl)piperidine-4-carboxamide - ≥95% , CAS No.1016503-28-8

CAS: 1016503-28-8 Cat. No.: N971175 Molecular Weight: 283.16 EC Number: 997-913-8 PubChem CID: 18071633

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CNCCC1C(=O)NC2=CC(=CC=C2)Br
• IUPAC Name: N-(3-bromophenyl)piperidine-4-carboxamide
• InChIKey: PNZFKESQFYGSLC-UHFFFAOYSA-N
• INCHI: 1S/C12H15BrN2O/c13-10-2-1-3-11(8-10)15-12(16)9-4-6-14-7-5-9/h1-3,8-9,14H,4-7H2,(H,15,16)
• Isomeric SMILES: C1CNCCC1C(=O)NC2=CC(=CC=C2)Br
• PubChem CID: 18071633
• Molecular Weight: 283.16

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Anilides
• Alternative Parents: Piperidinecarboxamides N-arylamides Bromobenzenes Aryl bromides Secondary carboxylic acid amides Amino acids and derivatives Dialkylamines Azacyclic compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Anilide - Piperidinecarboxamide - N-arylamide - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Piperidine - Amino acid or derivatives - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Organoheterocyclic compound - Secondary amine - Carboxylic acid derivative - Secondary aliphatic amine - Amine - Organohalogen compound - Organobromide - Organonitrogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 283.160 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 282.037 Da
• Monoisotopic Mass: 282.037 Da
• Topological Polar Surface Area: 41.100 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 241.000
• 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