4-(3-Aminophenyl)-N-ethyl-2-fluorobenzamide - ≥97% , CAS No.1373232-72-4

CAS: 1373232-72-4 Cat. No.: A1018673 Molecular Weight: 258.29 PubChem CID: 70699835

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCNC(=O)C1=C(C=C(C=C1)C2=CC(=CC=C2)N)F
• IUPAC Name: 4-(3-aminophenyl)-N-ethyl-2-fluorobenzamide
• InChIKey: JFZBPXLNXMCJJH-UHFFFAOYSA-N
• INCHI: 1S/C15H15FN2O/c1-2-18-15(19)13-7-6-11(9-14(13)16)10-4-3-5-12(17)8-10/h3-9H,2,17H2,1H3,(H,18,19)
• Isomeric SMILES: CCNC(=O)C1=C(C=C(C=C1)C2=CC(=CC=C2)N)F
• PubChem CID: 70699835
• Molecular Weight: 258.29

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: Biphenyls and derivatives
• Alternative Parents: 2-halobenzoic acids and derivatives Benzamides Benzoyl derivatives Aniline and substituted anilines Fluorobenzenes Aryl fluorides Vinylogous halides Secondary carboxylic acid amides Amino acids and derivatives Primary amines Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Biphenyl - 2-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - Aniline or substituted anilines - Benzoyl - Halobenzene - Fluorobenzene - Aryl fluoride - Aryl halide - Vinylogous halide - Secondary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Carboxylic acid derivative - Hydrocarbon derivative - Organohalogen compound - Organofluoride - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Amine - Primary amine - Organic oxygen compound - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C 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: 258.290 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 258.117 Da
• Monoisotopic Mass: 258.117 Da
• Topological Polar Surface Area: 55.100 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 311.000
• 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