3-(2-Fluorophenyl)-1-(1,2,3,4-tetrahydroquinolin-8-yl)urea - ≥95% , CAS No.1016528-80-5

CAS: 1016528-80-5 Cat. No.: F937363 Molecular Weight: 285.31 PubChem CID: 20119112

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CC2=C(C(=CC=C2)NC(=O)NC3=CC=CC=C3F)NC1
• IUPAC Name: 1-(2-fluorophenyl)-3-(1,2,3,4-tetrahydroquinolin-8-yl)urea
• InChIKey: UBNICVTUTWOADQ-UHFFFAOYSA-N
• INCHI: 1S/C16H16FN3O/c17-12-7-1-2-8-13(12)19-16(21)20-14-9-3-5-11-6-4-10-18-15(11)14/h1-3,5,7-9,18H,4,6,10H2,(H2,19,20,21)
• Isomeric SMILES: C1CC2=C(C(=CC=C2)NC(=O)NC3=CC=CC=C3F)NC1
• PubChem CID: 20119112
• Molecular Weight: 285.31

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Hydroquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroquinolines
• Alternative Parents: N-phenylureas Secondary alkylarylamines Fluorobenzenes Aralkylamines Aryl fluorides Ureas Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tetrahydroquinoline - N-phenylurea - Fluorobenzene - Halobenzene - Secondary aliphatic/aromatic amine - Aralkylamine - Benzenoid - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Urea - Secondary amine - Azacycle - Organic oxide - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Carbonyl group - Organofluoride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as hydroquinolines. These are derivatives of quinoline in which in which at least one double bond in the quinoline moiety are reduced by adding two hydrogen atoms.
• 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: 285.320 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 285.128 Da
• Monoisotopic Mass: 285.128 Da
• Topological Polar Surface Area: 53.200 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 365.000
• 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