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1-(4-Fluorobenzoyl)piperidin-4-one - ≥95%, high purity , CAS No.866144-28-7
Basic Description
Specifications & Purity
≥95%
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 Benzamides Piperidinones Fluorobenzenes Aryl fluorides Tertiary carboxylic acid amides Cyclic ketones Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
N-benzoylpiperidine - 1-benzoylpiperidine - Halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - N-acyl-piperidine - Benzamide - Benzoic acid or derivatives - Halobenzene - Fluorobenzene - Piperidinone - Aryl fluoride - Aryl halide - Piperidine - Tertiary carboxylic acid amide - Carboxamide group - Ketone - Cyclic ketone - Azacycle - Carboxylic acid derivative - Organoheterocyclic compound - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organofluoride - 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
1-(4-fluorobenzoyl)piperidin-4-one
INCHI
InChI=1S/C12H12FNO2/c13-10-3-1-9(2-4-10)12(16)14-7-5-11(15)6-8-14/h1-4H,5-8H2
InChIKey
JBHMGVTZNXWWFM-UHFFFAOYSA-N
Smiles
C1CN(CCC1=O)C(=O)C2=CC=C(C=C2)F
Isomeric SMILES
C1CN(CCC1=O)C(=O)C2=CC=C(C=C2)F
PubChem CID
5260663
Molecular Weight
221.23
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
221.230 g/mol
XLogP3
0.900
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
1
Exact Mass
221.085 Da
Monoisotopic Mass
221.085 Da
Topological Polar Surface Area
37.400 Ų
Heavy Atom Count
16
Formal Charge
0
Complexity
275.000
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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