7-[Pyridin-3-yl-[3-(trifluoromethyl)anilino]methyl]quinolin-8-ol , CAS No.308298-19-3

CAS: 308298-19-3 Cat. No.: P1242136 Molecular Weight: 395.4

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1=CC(=CC(=C1)NC(C2=CN=CC=C2)C3=C(C4=C(C=CC=N4)C=C3)O)C(F)(F)F
• IUPAC Name: 7-[pyridin-3-yl-[3-(trifluoromethyl)anilino]methyl]quinolin-8-ol
• InChIKey: NTRQPBDEAJTKJM-UHFFFAOYSA-N
• INCHI: 1S/C22H16F3N3O/c23-22(24,25)16-6-1-7-17(12-16)28-19(15-5-2-10-26-13-15)18-9-8-14-4-3-11-27-20(14)21(18)29/h1-13,19,28-29H
• Molecular Weight: 395.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives
      • Subclass 8-hydroxyquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: 8-hydroxyquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: 8-hydroxyquinolines
• Alternative Parents: Trifluoromethylbenzenes Phenylalkylamines Aniline and substituted anilines Secondary alkylarylamines 1-hydroxy-4-unsubstituted benzenoids Pyridines and derivatives Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 8-hydroxyquinoline - Trifluoromethylbenzene - Phenylalkylamine - Aniline or substituted anilines - 1-hydroxy-4-unsubstituted benzenoid - Phenol - Secondary aliphatic/aromatic amine - Aralkylamine - Monocyclic benzene moiety - Pyridine - Benzenoid - Heteroaromatic compound - Azacycle - Secondary amine - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Amine - Alkyl fluoride - Alkyl halide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 8-hydroxyquinolines. These are compounds containing a quinoline moiety, which carries a hydroxy group at the 8-position. Quinoline consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene.
• 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

Chemical and Physical Properties

• Molecular Weight: 395.400 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 395.125 Da
• Monoisotopic Mass: 395.125 Da
• Topological Polar Surface Area: 58.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 532.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1