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1-(2，4-Dichlorobenzoyl)-4-methylpiperidine - ≥97%, high purity , CAS No.327069-50-1
Basic Description
Specifications & Purity
≥97%
Taxonomic Classification
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 4-halobenzoic acids and derivatives 2-halobenzoic acids and derivatives Benzamides Dichlorobenzenes Aryl chlorides Vinylogous halides Tertiary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
N-benzoylpiperidine - 1-benzoylpiperidine - Halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - N-acyl-piperidine - 1,3-dichlorobenzene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Piperidine - Vinylogous halide - Tertiary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organonitrogen compound - 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.
Names and Identifiers
IUPAC Name
(2,4-dichlorophenyl)-(4-methylpiperidin-1-yl)methanone
INCHI
InChI=1S/C13H15Cl2NO/c1-9-4-6-16(7-5-9)13(17)11-3-2-10(14)8-12(11)15/h2-3,8-9H,4-7H2,1H3
InChIKey
NXSPVAMXDGIDFR-UHFFFAOYSA-N
Smiles
CC1CCN(CC1)C(=O)C2=C(C=C(C=C2)Cl)Cl
Isomeric SMILES
CC1CCN(CC1)C(=O)C2=C(C=C(C=C2)Cl)Cl
PubChem CID
779726
Molecular Weight
272.17
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
272.170 g/mol
XLogP3
3.900
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
1
Rotatable Bond Count
1
Exact Mass
271.053 Da
Monoisotopic Mass
271.053 Da
Topological Polar Surface Area
20.300 Ų
Heavy Atom Count
17
Formal Charge
0
Complexity
277.000
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
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