2-amino-N-[4-(difluoromethoxy)phenyl]benzamide - ≥95% , CAS No.744241-92-7

CAS: 744241-92-7 Cat. No.: A1271371 Molecular Weight: 278.25 PubChem CID: 2097905

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)OC(F)F)N
• IUPAC Name: 2-amino-N-[4-(difluoromethoxy)phenyl]benzamide
• InChIKey: RNXAJKYJIXQVKV-UHFFFAOYSA-N
• INCHI: 1S/C14H12F2N2O2/c15-14(16)20-10-7-5-9(6-8-10)18-13(19)11-3-1-2-4-12(11)17/h1-8,14H,17H2,(H,18,19)
• Isomeric SMILES: C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)OC(F)F)N
• PubChem CID: 2097905
• Molecular Weight: 278.25

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Benzanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: Aminobenzoic acids and derivatives Anthranilamides Aniline and substituted anilines Benzoyl derivatives Phenol ethers Phenoxy compounds Vinylogous amides Amino acids and derivatives Secondary carboxylic acid amides Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives Organopnictogen compounds Alkyl fluorides Primary amines
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzanilide - Anthranilamide - Aminobenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - Phenoxy compound - Benzoyl - Aniline or substituted anilines - Phenol ether - Vinylogous amide - Amino acid or derivatives - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Alkyl fluoride - Organonitrogen compound - Organofluoride - Organohalogen compound - Organooxygen compound - Primary amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Alkyl halide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
• 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: 278.250 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 278.087 Da
• Monoisotopic Mass: 278.087 Da
• Topological Polar Surface Area: 64.400 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 320.000
• 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