2-(2-Isopropyl-5-methylphenoxy)-5-(trifluoromethyl)aniline , CAS No.946682-74-2

CAS: 946682-74-2 Cat. No.: I1010586 Molecular Weight: 309.33 PubChem CID: 26189395

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC(=C(C=C1)C(C)C)OC2=C(C=C(C=C2)C(F)(F)F)N
• IUPAC Name: 2-(5-methyl-2-propan-2-ylphenoxy)-5-(trifluoromethyl)aniline
• InChIKey: NIFQQEGHPVQDNQ-UHFFFAOYSA-N
• INCHI: 1S/C17H18F3NO/c1-10(2)13-6-4-11(3)8-16(13)22-15-7-5-12(9-14(15)21)17(18,19)20/h4-10H,21H2,1-3H3
• Isomeric SMILES: CC1=CC(=C(C=C1)C(C)C)OC2=C(C=C(C=C2)C(F)(F)F)N
• PubChem CID: 26189395
• Molecular Weight: 309.33

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Diarylethers Trifluoromethylbenzenes Monocyclic monoterpenoids Aromatic monoterpenoids Phenylpropanes Cumenes Phenoxy compounds Phenol ethers Aniline and substituted anilines Toluenes Primary amines Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylether - Diaryl ether - P-cymene - Aromatic monoterpenoid - Trifluoromethylbenzene - Monocyclic monoterpenoid - Monoterpenoid - Cumene - Phenylpropane - Phenoxy compound - Aniline or substituted anilines - Phenol ether - Toluene - Ether - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl halide - Hydrocarbon derivative - Organic oxygen compound - Alkyl fluoride - Organic nitrogen compound - Organooxygen compound - Amine - Primary amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
• 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: 309.330 g/mol
• XLogP3: 5.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 309.134 Da
• Monoisotopic Mass: 309.134 Da
• Topological Polar Surface Area: 35.300 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 358.000
• 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