(3,4-Dichlorophenyl)[4-fluoro-4-(hydroxymethyl)piperidino]methanone - ≥95% , CAS No.223632-79-9

CAS: 223632-79-9 Cat. No.: D1315442 Molecular Weight: 306.16 PubChem CID: 1479964

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CN(CCC1(CO)F)C(=O)C2=CC(=C(C=C2)Cl)Cl
• IUPAC Name: (3,4-dichlorophenyl)-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]methanone
• InChIKey: OKRDKUVSYZJNBU-UHFFFAOYSA-N
• INCHI: 1S/C13H14Cl2FNO2/c14-10-2-1-9(7-11(10)15)12(19)17-5-3-13(16,8-18)4-6-17/h1-2,7,18H,3-6,8H2
• Isomeric SMILES: C1CN(CCC1(CO)F)C(=O)C2=CC(=C(C=C2)Cl)Cl
• PubChem CID: 1479964
• Molecular Weight: 306.16

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 4-halobenzoic acids and derivatives Benzamides Dichlorobenzenes Aryl chlorides Tertiary carboxylic acid amides Fluorohydrins Azacyclic compounds Hydrocarbon derivatives Organic oxides Organochlorides Organofluorides Organonitrogen compounds Alkyl fluorides Organopnictogen compounds Primary alcohols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-benzoylpiperidine - 1-benzoylpiperidine - Halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - N-acyl-piperidine - Benzamide - Benzoic acid or derivatives - 1,2-dichlorobenzene - Halobenzene - Chlorobenzene - Aryl chloride - Aryl halide - Piperidine - Tertiary carboxylic acid amide - Carboxamide group - Halohydrin - Fluorohydrin - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Organooxygen compound - Primary alcohol - Alkyl halide - Alkyl fluoride - Alcohol - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organofluoride - Organochloride - Organohalogen compound - 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: 306.160 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 305.039 Da
• Monoisotopic Mass: 305.039 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 335.000
• 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