3-(((4-Fluorophenyl)methyl)amino)benzamide - ≥95% , CAS No.1042534-72-4

CAS: 1042534-72-4 Cat. No.: F1000671 Peso molecular: 244.26 Número EC: 102-426-3 PubChem CID: 28650463

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=CC(=C1)NCC2=CC=C(C=C2)F)C(=O)N
• IUPAC Name: 3-[(4-fluorophenyl)methylamino]benzamide
• InChIKey: MUJUVCOIMMGFNB-UHFFFAOYSA-N
• INCHI: 1S/C14H13FN2O/c15-12-6-4-10(5-7-12)9-17-13-3-1-2-11(8-13)14(16)18/h1-8,17H,9H2,(H2,16,18)
• Isómeros SMILES: C1=CC(=CC(=C1)NCC2=CC=C(C=C2)F)C(=O)N
• PubChem CID: 28650463
• Peso molecular: 244.26

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Phenylmethylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylbenzamines
• Alternative Parents: Aminobenzamides Benzamides Phenylalkylamines Benzylamines Benzoyl derivatives Aniline and substituted anilines Secondary alkylarylamines Fluorobenzenes Aryl fluorides Primary carboxylic acid amides Amino acids and derivatives Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylbenzamine - Aminobenzamide - Aminobenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - Phenylalkylamine - Aniline or substituted anilines - Benzoyl - Benzylamine - Aralkylamine - Fluorobenzene - Halobenzene - Secondary aliphatic/aromatic amine - Aryl fluoride - Aryl halide - Primary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Carboxylic acid derivative - Secondary amine - Organic oxygen compound - Amine - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Organofluoride - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylbenzamines. These are aromatic compounds consisting of a benzyl group that is N-linked to a benzamine.
• 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

Propiedades químicas y físicas

• Peso molecular: 244.260 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 244.101 Da
• Monoisotopic Mass: 244.101 Da
• Topological Polar Surface Area: 55.100 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 277.000
• 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