4-(1,4-Diazepan-1-yl)-2-(trifluoromethyl)quinoline - ≥97% , CAS No.401566-43-6

CAS: 401566-43-6 Cat. No.: D1023572 Molecular Weight: 295.31 PubChem CID: 2777810

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1CNCCN(C1)C2=CC(=NC3=CC=CC=C32)C(F)(F)F
• IUPAC Name: 4-(1,4-diazepan-1-yl)-2-(trifluoromethyl)quinoline
• InChIKey: WAYXOCDRUHABFK-UHFFFAOYSA-N
• INCHI: 1S/C15H16F3N3/c16-15(17,18)14-10-13(21-8-3-6-19-7-9-21)11-4-1-2-5-12(11)20-14/h1-2,4-5,10,19H,3,6-9H2
• Isomeric SMILES: C1CNCCN(C1)C2=CC(=NC3=CC=CC=C32)C(F)(F)F
• PubChem CID: 2777810
• Molecular Weight: 295.31

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Aminoquinolines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: 4-aminoquinolines
• Alternative Parents: Dialkylarylamines Aminopyridines and derivatives 1,4-diazepanes Benzenoids Heteroaromatic compounds Dialkylamines Azacyclic compounds Organopnictogen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-aminoquinoline - Tertiary aliphatic/aromatic amine - Dialkylarylamine - 1,4-diazepane - Aminopyridine - Diazepane - Pyridine - Benzenoid - Heteroaromatic compound - Tertiary amine - Secondary amine - Secondary aliphatic amine - Azacycle - Organic nitrogen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organopnictogen compound - Amine - Alkyl halide - Alkyl fluoride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 4-aminoquinolines. These are organic compounds containing an amino group attached to the 4-position of 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

Chemical and Physical Properties

• Molecular Weight: 295.300 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 295.13 Da
• Monoisotopic Mass: 295.13 Da
• Topological Polar Surface Area: 28.200 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 348.000
• 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