4-({[3-(Trifluoromethyl)phenyl]sulfanyl}methyl)-aniline , CAS No.338398-58-6

CAS: 338398-58-6 Cat. No.: T1042944 Peso molecular: 283.32 PubChem CID: 2777704

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=CC(=C1)SCC2=CC=C(C=C2)N)C(F)(F)F
• IUPAC Name: 4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]aniline
• InChIKey: AZCRSFJBEAVNAT-UHFFFAOYSA-N
• INCHI: 1S/C14H12F3NS/c15-14(16,17)11-2-1-3-13(8-11)19-9-10-4-6-12(18)7-5-10/h1-8H,9,18H2
• Isómeros SMILES: C1=CC(=CC(=C1)SCC2=CC=C(C=C2)N)C(F)(F)F
• PubChem CID: 2777704
• Peso molecular: 283.32

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Trifluoromethylbenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Thiophenol ethers Aniline and substituted anilines Alkylarylthioethers Sulfenyl compounds Primary amines Organopnictogen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Trifluoromethylbenzene - Thiophenol ether - Aryl thioether - Aniline or substituted anilines - Alkylarylthioether - Thioether - Sulfenyl compound - Alkyl halide - Organic nitrogen compound - Alkyl fluoride - Primary amine - Organosulfur compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Amine - Organopnictogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
• 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

• Punto de fusión (°C): 68-71°
• Peso molecular: 283.310 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 283.064 Da
• Monoisotopic Mass: 283.064 Da
• Topological Polar Surface Area: 51.300 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 274.000
• 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