N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide , CAS No.294853-44-4

CAS: 294853-44-4 Cat. No.: N995408 Molecular Weight: 323.27 PubChem CID: 2788354

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1C(OC2=CC=CC=C2O1)C(=O)NC3=CC=CC(=C3)C(F)(F)F
• IUPAC Name: N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• InChIKey: CBKBLDDCMCTHEE-UHFFFAOYSA-N
• INCHI: 1S/C16H12F3NO3/c17-16(18,19)10-4-3-5-11(8-10)20-15(21)14-9-22-12-6-1-2-7-13(12)23-14/h1-8,14H,9H2,(H,20,21)
• Isomeric SMILES: C1C(OC2=CC=CC=C2O1)C(=O)NC3=CC=CC(=C3)C(F)(F)F
• PubChem CID: 2788354
• Molecular Weight: 323.27

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: Benzo-1,4-dioxanes Anilides N-arylamides Alkyl aryl ethers Para dioxins Secondary carboxylic acid amides Oxacyclic compounds Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzo-1,4-dioxane - Benzodioxane - Trifluoromethylbenzene - Anilide - N-arylamide - Alkyl aryl ether - Para-dioxin - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Oxacycle - Organoheterocyclic compound - Ether - Organic nitrogen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Alkyl halide - Alkyl fluoride - Aromatic heteropolycyclic 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: 323.270 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 323.077 Da
• Monoisotopic Mass: 323.077 Da
• Topological Polar Surface Area: 47.600 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 429.000
• 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