7-(Trifluoromethyl)isoquinolin-3-amine - ≥96% , CAS No.1357945-05-1

CAS: 1357945-05-1 Cat. No.: T1278370 PubChem CID: 71742570

GRADE & PURITY ≥96%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥96%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥96%

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=CC2=CN=C(C=C21)N)C(F)(F)F
• IUPAC Name: 7-(trifluoromethyl)isoquinolin-3-amine
• InChIKey: JNVIPWYNNHHWEQ-UHFFFAOYSA-N
• INCHI: 1S/C10H7F3N2/c11-10(12,13)8-2-1-6-4-9(14)15-5-7(6)3-8/h1-5H,(H2,14,15)
• Isómeros SMILES: C1=CC(=CC2=CN=C(C=C21)N)C(F)(F)F
• CAS alternativo: 1357945-05-1
• PubChem CID: 71742570

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Quinolines and derivatives
      • Subclass Aminoquinolines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Quinolines and derivatives
• Subclass: Aminoquinolines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Aminoquinolines and derivatives
• Alternative Parents: Isoquinolines and derivatives Aminopyridines and derivatives Imidolactams Benzenoids Heteroaromatic compounds Azacyclic compounds Primary amines Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aminoquinoline - Isoquinoline - Aminopyridine - Pyridine - Benzenoid - Imidolactam - Heteroaromatic compound - Azacycle - Alkyl fluoride - Primary amine - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic nitrogen compound - Alkyl halide - Amine - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aminoquinolines and derivatives. These are organic compounds containing an amino group attached to a quinoline ring system.
• 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: 212.170 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 212.056 Da
• Monoisotopic Mass: 212.056 Da
• Topological Polar Surface Area: 38.900 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 229.000
• 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