Flutonidine , CAS No.28125-87-3

CAS: 28125-87-3 Cat. No.: F1347380 Molecular Weight: 193.22

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Action Type

ACTIVATOR

Names and Identifiers

• Canonical Smiles: CC1=C(C=C(C=C1)F)NC2=NCCN2
• IUPAC Name: N-(5-fluoro-2-methylphenyl)-4,5-dihydro-1H-imidazol-2-amine
• InChIKey: UYIZEUBMWCOJFF-UHFFFAOYSA-N
• INCHI: 1S/C10H12FN3/c1-7-2-3-8(11)6-9(7)14-10-12-4-5-13-10/h2-3,6H,4-5H2,1H3,(H2,12,13,14)
• Molecular Weight: 193.22

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Aniline and substituted anilines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Aniline and substituted anilines
• Intermediate Tree Nodes: Not available
• Direct Parent: Aniline and substituted anilines
• Alternative Parents: Toluenes Fluorobenzenes Aryl fluorides Imidazolines Guanidines Propargyl-type 1,3-dipolar organic compounds Carboximidamides Azacyclic compounds Organopnictogen compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aniline or substituted anilines - Fluorobenzene - Halobenzene - Toluene - Aryl halide - Aryl fluoride - 2-imidazoline - Guanidine - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Azacycle - Organic nitrogen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organopnictogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.
• 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: 193.220 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 193.102 Da
• Monoisotopic Mass: 193.102 Da
• Topological Polar Surface Area: 36.400 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 229.000
• 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