[3-fluoro-4-(1H-imidazol-1-yl)phenyl]methanamine - ≥95% , CAS No.951907-14-5

CAS: 951907-14-5 Cat. No.: F1008609 Peso molecular: 191.200

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(=C(C=C1CN)F)N2C=CN=C2
• IUPAC Name: (3-fluoro-4-imidazol-1-ylphenyl)methanamine
• InChIKey: JUTIXVFSGDRBRN-UHFFFAOYSA-N
• INCHI: 1S/C10H10FN3/c11-9-5-8(6-12)1-2-10(9)14-4-3-13-7-14/h1-5,7H,6,12H2
• Peso molecular: 191.200

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azoles
      • Subclass Imidazoles
        • Level5 Substituted imidazoles
          • Level6 Phenylimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Substituted imidazoles
• Direct Parent: Phenylimidazoles
• Alternative Parents: Phenylmethylamines Benzylamines Fluorobenzenes Aralkylamines N-substituted imidazoles Aryl fluorides Heteroaromatic compounds Azacyclic compounds Organofluorides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylimidazole - Benzylamine - Phenylmethylamine - Fluorobenzene - Halobenzene - Aralkylamine - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - N-substituted imidazole - Benzenoid - Heteroaromatic compound - Azacycle - Organohalogen compound - Primary aliphatic amine - Hydrocarbon derivative - Organic nitrogen compound - Organofluoride - Organonitrogen compound - Amine - Primary amine - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN 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

Propiedades químicas y físicas

• Peso molecular: 191.200 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 191.086 Da
• Monoisotopic Mass: 191.086 Da
• Topological Polar Surface Area: 43.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 188.000
• 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