5-Chloro-6-Oxo-1-[3-(Trifluoromethyl)Benzyl]-1,6-Dihydro-3-Pyridinecarboxylic Acid , CAS No.339024-06-5

CAS: 339024-06-5 Cat. No.: C1347280 Molecular Weight: 331.68 PubChem CID: 2783072

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1=CC(=CC(=C1)C(F)(F)F)CN2C=C(C=C(C2=O)Cl)C(=O)O
• IUPAC Name: 5-chloro-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid
• InChIKey: JISPEGBVULHADZ-UHFFFAOYSA-N
• INCHI: 1S/C14H9ClF3NO3/c15-11-5-9(13(21)22)7-19(12(11)20)6-8-2-1-3-10(4-8)14(16,17)18/h1-5,7H,6H2,(H,21,22)
• Isomeric SMILES: C1=CC(=CC(=C1)C(F)(F)F)CN2C=C(C=C(C2=O)Cl)C(=O)O
• PubChem CID: 2783072
• Molecular Weight: 331.68

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Trifluoromethylbenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Pyridinecarboxylic acids Dihydropyridinecarboxylic acids and derivatives Pyridinones Aryl chlorides Vinylogous amides Heteroaromatic compounds Lactams Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Organochlorides Organofluorides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Trifluoromethylbenzene - Dihydropyridinecarboxylic acid derivative - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Dihydropyridine - Pyridinone - Aryl chloride - Aryl halide - Hydropyridine - Pyridine - Heteroaromatic compound - Vinylogous amide - Lactam - Carboxylic acid derivative - Carboxylic acid - Azacycle - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Alkyl halide - Alkyl fluoride - Organochloride - Organofluoride - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
• 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: 331.670 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 331.022 Da
• Monoisotopic Mass: 331.022 Da
• Topological Polar Surface Area: 57.600 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 542.000
• 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