4-(2-Cyanophenyl)-N-ethyl-2-fluorobenzamide - ≥98% , CAS No.1365272-25-8

CAS: 1365272-25-8 Cat. No.: C1014716 Molecular Weight: 268.280

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCNC(=O)C1=C(C=C(C=C1)C2=CC=CC=C2C#N)F
• IUPAC Name: 4-(2-cyanophenyl)-N-ethyl-2-fluorobenzamide
• InChIKey: WLWCLJQNMXGFNK-UHFFFAOYSA-N
• INCHI: 1S/C16H13FN2O/c1-2-19-16(20)14-8-7-11(9-15(14)17)13-6-4-3-5-12(13)10-18/h3-9H,2H2,1H3,(H,19,20)
• Molecular Weight: 268.280

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenylcarbonitriles
• Alternative Parents: 2-halobenzoic acids and derivatives Benzamides Benzoyl derivatives Benzonitriles Fluorobenzenes Aryl fluorides Vinylogous halides Secondary carboxylic acid amides Nitriles Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Biphenylcarbonitrile - 2-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - Benzonitrile - Benzoyl - Halobenzene - Fluorobenzene - Aryl halide - Aryl fluoride - Vinylogous halide - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Nitrile - Carbonitrile - Organic oxide - Organohalogen compound - Organofluoride - Cyanide - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as biphenylcarbonitriles. These are organic compounds containing an acetonitrile with one hydrogen replaced by a biphenyl group.
• 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: 268.280 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 268.101 Da
• Monoisotopic Mass: 268.101 Da
• Topological Polar Surface Area: 52.900 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 389.000
• 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