(3-Bromo-5-fluorophenyl)(piperidin-1-yl)methanone - ≥95% , CAS No.1326982-04-0

CAS: 1326982-04-0 Cat. No.: B586994 Molecular Weight: 286.14 PubChem CID: 60768748

GRADE & PURITY ≥95%

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CCN(CC1)C(=O)C2=CC(=CC(=C2)Br)F
• IUPAC Name: (3-bromo-5-fluorophenyl)-piperidin-1-ylmethanone
• InChIKey: VSZQHZXYLVUQOG-UHFFFAOYSA-N
• INCHI: 1S/C12H13BrFNO/c13-10-6-9(7-11(14)8-10)12(16)15-4-2-1-3-5-15/h6-8H,1-5H2
• Isomeric SMILES: C1CCN(CC1)C(=O)C2=CC(=CC(=C2)Br)F
• PubChem CID: 60768748
• Molecular Weight: 286.14

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoyl derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-benzoylpiperidines
• Alternative Parents: N-benzoylpiperidines 3-halobenzoic acids and derivatives Benzamides Fluorobenzenes Bromobenzenes Aryl bromides Aryl fluorides Tertiary carboxylic acid amides Tertiary amines Amino acids and derivatives Azacyclic compounds Hydrocarbon derivatives Organic oxides Organobromides Organofluorides Organooxygen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-benzoylpiperidine - 1-benzoylpiperidine - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - N-acyl-piperidine - Bromobenzene - Fluorobenzene - Halobenzene - Piperidine - Aryl bromide - Aryl fluoride - Aryl halide - Tertiary carboxylic acid amide - Tertiary amine - Carboxamide group - Amino acid or derivatives - Organoheterocyclic compound - Carboxylic acid derivative - Azacycle - Organic oxide - Amine - Organic oxygen compound - Organic nitrogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organohalogen compound - Organobromide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 1-benzoylpiperidines. These are compounds containing a piperidine ring substituted at the 1-position with a benzoyl 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

• Molecular Weight: 286.140 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 285.016 Da
• Monoisotopic Mass: 285.016 Da
• Topological Polar Surface Area: 20.300 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 255.000
• 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