N-benzyl-4,6-difluoro-1,3-benzothiazol-2-amine , CAS No.941867-18-1

CAS: 941867-18-1 Cat. No.: N937392 PubChem CID: 42281695

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)CNC2=NC3=C(C=C(C=C3S2)F)F
• IUPAC Name: N-benzyl-4,6-difluoro-1,3-benzothiazol-2-amine
• InChIKey: QCHPDFCUVUDKNI-UHFFFAOYSA-N
• INCHI: 1S/C14H10F2N2S/c15-10-6-11(16)13-12(7-10)19-14(18-13)17-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,17,18)
• Isómeros SMILES: C1=CC=C(C=C1)CNC2=NC3=C(C=C(C=C3S2)F)F
• PubChem CID: 42281695

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzothiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzothiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzothiazoles
• Alternative Parents: Benzylamines Secondary alkylarylamines Aryl fluorides 2-amino-1,3-thiazoles Heteroaromatic compounds Azacyclic compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,3-benzothiazole - Benzylamine - Secondary aliphatic/aromatic amine - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - 1,3-thiazol-2-amine - Heteroaromatic compound - Thiazole - Azole - Secondary amine - Azacycle - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic nitrogen compound - Amine - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).
• 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: 276.310 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 276.053 Da
• Monoisotopic Mass: 276.053 Da
• Topological Polar Surface Area: 53.200 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 299.000
• 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