N-[3-(Trifluoromethyl)phenyl]morpholine-4-ethanamine - ≥98% , CAS No.53725-81-8

CAS: 53725-81-8 Cat. No.: N998611 Peso molecular: 274.280

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C1COCCN1CCNC2=CC=CC(=C2)C(F)(F)F
• IUPAC Name: N-(2-morpholin-4-ylethyl)-3-(trifluoromethyl)aniline
• InChIKey: NQDAVUDNZYHDSF-UHFFFAOYSA-N
• INCHI: 1S/C13H17F3N2O/c14-13(15,16)11-2-1-3-12(10-11)17-4-5-18-6-8-19-9-7-18/h1-3,10,17H,4-9H2
• Peso molecular: 274.280

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: Phenylalkylamines Aniline and substituted anilines Secondary alkylarylamines Morpholines Trialkylamines Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Trifluoromethylbenzene - Aniline or substituted anilines - Phenylalkylamine - Secondary aliphatic/aromatic amine - Morpholine - Oxazinane - Tertiary amine - Tertiary aliphatic amine - Dialkyl ether - Ether - Oxacycle - Azacycle - Secondary amine - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Amine - Alkyl fluoride - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Aromatic heteromonocyclic 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

• Peso molecular: 274.280 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 274.129 Da
• Monoisotopic Mass: 274.129 Da
• Topological Polar Surface Area: 24.500 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 267.000
• 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