1-Benzyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,2-dihydro-3-pyridinecarbonitrile , CAS No.338964-48-0

CAS: 338964-48-0 Cat. No.: B937294 Molecular Weight: 354.33 PubChem CID: 3599031

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)CN2C=C(C=C(C2=O)C#N)C3=CC(=CC=C3)C(F)(F)F
• IUPAC Name: 1-benzyl-2-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carbonitrile
• InChIKey: UVEFHZCCURZCEQ-UHFFFAOYSA-N
• INCHI: 1S/C20H13F3N2O/c21-20(22,23)18-8-4-7-15(10-18)17-9-16(11-24)19(26)25(13-17)12-14-5-2-1-3-6-14/h1-10,13H,12H2
• Isomeric SMILES: C1=CC=C(C=C1)CN2C=C(C=C(C2=O)C#N)C3=CC(=CC=C3)C(F)(F)F
• PubChem CID: 3599031
• Molecular Weight: 354.33

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Phenylpyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Phenylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyridines
• Alternative Parents: Trifluoromethylbenzenes 3-pyridinecarbonitriles Pyridinones Dihydropyridines Heteroaromatic compounds Lactams Nitriles Azacyclic compounds Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 3-phenylpyridine - Trifluoromethylbenzene - 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 - Cyanide - 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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 354.300 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 354.098 Da
• Monoisotopic Mass: 354.098 Da
• Topological Polar Surface Area: 44.100 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 650.000
• 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