N-(2H-1,3-benzodioxol-5-ylmethyl)-4-fluoroaniline - ≥95% , CAS No.202599-73-3

CAS: 202599-73-3 Cat. No.: N1042716 Peso molecular: 245.250

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: C1OC2=C(O1)C=C(C=C2)CNC3=CC=C(C=C3)F
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-4-fluoroaniline
• InChIKey: UJLOFZRCJRQALK-UHFFFAOYSA-N
• INCHI: 1S/C14H12FNO2/c15-11-2-4-12(5-3-11)16-8-10-1-6-13-14(7-10)18-9-17-13/h1-7,16H,8-9H2
• Peso molecular: 245.250

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzodioxoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzodioxoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzodioxoles
• Alternative Parents: Phenylalkylamines Aniline and substituted anilines Secondary alkylarylamines Fluorobenzenes Aryl fluorides Oxacyclic compounds Acetals Organopnictogen compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzodioxole - Aniline or substituted anilines - Phenylalkylamine - Fluorobenzene - Halobenzene - Secondary aliphatic/aromatic amine - Aralkylamine - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Oxacycle - Secondary amine - Acetal - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organopnictogen compound - Amine - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.
• 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: 245.250 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 245.085 Da
• Monoisotopic Mass: 245.085 Da
• Topological Polar Surface Area: 30.500 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 269.000
• 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