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1,2-Dihydro-2-oxo-6-phenyl-4-(trifluoromethyl)3-pyridinecarbonitrile - 97%, high purity , CAS No.3335-44-2
Basic Description
Synonyms
3335-44-2 | 2-oxo-6-phenyl-4-(trifluoromethyl)-1,2-dihydropyridine-3-carbonitrile | 2-oxo-6-phenyl-4-(trifluoromethyl)-1,2-dihydro-3-pyridinecarbonitrile | 2-oxo-6-phenyl-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile | 2-HYDROXY-6-PHENYL-4-(TRIFLUOROMETHYL)NICOT
Specifications & Purity
≥97%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Pyridines and derivatives
Subclass
Phenylpyridines
Intermediate Tree Nodes
Not available
Direct Parent
Phenylpyridines
Alternative Parents
3-pyridinecarbonitriles Pyridinones Dihydropyridines Benzene and substituted derivatives Heteroaromatic compounds Lactams Nitriles Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
2-phenylpyridine - 3-pyridinecarbonitrile - Dihydropyridine - Pyridinone - Monocyclic benzene moiety - Hydropyridine - Benzenoid - Heteroaromatic compound - Lactam - Nitrile - Carbonitrile - Azacycle - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl fluoride - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.
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.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
2-oxo-6-phenyl-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile
INCHI
InChI=1S/C13H7F3N2O/c14-13(15,16)10-6-11(8-4-2-1-3-5-8)18-12(19)9(10)7-17/h1-6H,(H,18,19)
InChIKey
OOVASHBTYQTRFA-UHFFFAOYSA-N
Smiles
C1=CC=C(C=C1)C2=CC(=C(C(=O)N2)C#N)C(F)(F)F
Isomeric SMILES
C1=CC=C(C=C1)C2=CC(=C(C(=O)N2)C#N)C(F)(F)F
WGK Germany
3
Molecular Weight
264.2
Reaxy-Rn
422584
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=422584&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
264.200 g/mol
XLogP3
2.200
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
1
Exact Mass
264.051 Da
Monoisotopic Mass
264.051 Da
Topological Polar Surface Area
52.900 Ų
Heavy Atom Count
19
Formal Charge
0
Complexity
502.000
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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