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1-benzyl-3-fluoropiperidin-4-one - 97%, high purity , CAS No.475152-19-3
Basic Description
Synonyms
1-BENZYL-3-FLUOROPIPERIDIN-4-ONE | 475152-19-3 | 4-Benzyl-piperidinone, 3-fluoro | 3-Fluoro-4-Benzyl-Piperidinone | SCHEMBL24036210 | MFCD11847801 | SB12407 | BS-42885 | S11212
Specifications & Purity
≥97%
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Piperidines
Subclass
Benzylpiperidines
Intermediate Tree Nodes
Not available
Direct Parent
N-benzylpiperidines
Alternative Parents
Phenylmethylamines Benzylamines Piperidinones Aralkylamines Alpha-haloketones Trialkylamines Cyclic ketones Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
N-benzylpiperidine - Benzylamine - Phenylmethylamine - Piperidinone - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Alpha-haloketone - Ketone - Tertiary amine - Tertiary aliphatic amine - Cyclic ketone - Azacycle - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Organic oxide - Carbonyl group - Alkyl halide - Alkyl fluoride - Hydrocarbon derivative - Amine - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as n-benzylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom.
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-benzyl-3-fluoropiperidin-4-one
INCHI
InChI=1S/C12H14FNO/c13-11-9-14(7-6-12(11)15)8-10-4-2-1-3-5-10/h1-5,11H,6-9H2
InChIKey
NHZRJWVGVLVWFX-UHFFFAOYSA-N
Smiles
C1CN(CC(C1=O)F)CC2=CC=CC=C2
Isomeric SMILES
C1CN(CC(C1=O)F)CC2=CC=CC=C2
PubChem CID
49761203
Molecular Weight
207.25
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
207.240 g/mol
XLogP3
1.700
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
2
Exact Mass
207.106 Da
Monoisotopic Mass
207.106 Da
Topological Polar Surface Area
20.300 Ų
Heavy Atom Count
15
Formal Charge
0
Complexity
226.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
1
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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