(6-Chloro-pyrimidin-4-yl)-(4-trifluoromethoxy-phenyl)-amine - ≥98% , CAS No.714962-04-6

CAS: 714962-04-6 Cat. No.: C1303144 Peso molecular: 289.64 Número EC: 824-482-4

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=CC=C1NC2=CC(=NC=N2)Cl)OC(F)(F)F
• IUPAC Name: 6-chloro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
• InChIKey: XQKICFGZSQFAOB-UHFFFAOYSA-N
• INCHI: 1S/C11H7ClF3N3O/c12-9-5-10(17-6-16-9)18-7-1-3-8(4-2-7)19-11(13,14)15/h1-6H,(H,16,17,18)
• Peso molecular: 289.64

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds Aniline and substituted anilines Aminopyrimidines and derivatives Halopyrimidines Aryl chlorides Imidolactams Heteroaromatic compounds Trihalomethanes Azacyclic compounds Organochlorides Organofluorides Alkyl fluorides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenoxy compound - Phenol ether - Aniline or substituted anilines - Aminopyrimidine - Halopyrimidine - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Pyrimidine - Imidolactam - Heteroaromatic compound - Trihalomethane - Organoheterocyclic compound - Azacycle - Halomethane - Organooxygen compound - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Organopnictogen compound - Alkyl fluoride - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
• 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: 289.640 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 289.023 Da
• Monoisotopic Mass: 289.023 Da
• Topological Polar Surface Area: 47.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 285.000
• 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