3-(2-Dimethylamino-5-trifluoromethyl-pyridin-3-yl)-phenol - ≥97% , CAS No.1311280-02-0

CAS: 1311280-02-0 Cat. No.: D948527 Peso molecular: 282.27 PubChem CID: 56604790

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CN(C)C1=C(C=C(C=N1)C(F)(F)F)C2=CC(=CC=C2)O
• IUPAC Name: 3-[2-(dimethylamino)-5-(trifluoromethyl)pyridin-3-yl]phenol
• InChIKey: LGNFJDXQNONGHY-UHFFFAOYSA-N
• INCHI: 1S/C14H13F3N2O/c1-19(2)13-12(9-4-3-5-11(20)6-9)7-10(8-18-13)14(15,16)17/h3-8,20H,1-2H3
• Isómeros SMILES: CN(C)C1=C(C=C(C=N1)C(F)(F)F)C2=CC(=CC=C2)O
• PubChem CID: 56604790
• Peso molecular: 282.27

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyridines and derivatives
      • Subclass Phenylpyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyridines and derivatives
• Subclass: Phenylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyridines
• Alternative Parents: Dialkylarylamines Aminopyridines and derivatives 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Imidolactams Benzene and substituted derivatives Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 3-phenylpyridine - Dialkylarylamine - Aminopyridine - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Benzenoid - Imidolactam - Heteroaromatic compound - Tertiary amine - Azacycle - Alkyl halide - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl fluoride - Organic nitrogen compound - Amine - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine 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: 282.260 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 282.098 Da
• Monoisotopic Mass: 282.098 Da
• Topological Polar Surface Area: 36.400 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 322.000
• 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