3-Methyl-5-(trifluoromethoxy)benzylamine , CAS No.916420-60-5

CAS: 916420-60-5 Cat. No.: M1034434 Molecular Weight: 205.18 PubChem CID: 46737545

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC(=CC(=C1)OC(F)(F)F)CN
• IUPAC Name: [3-methyl-5-(trifluoromethoxy)phenyl]methanamine
• InChIKey: TXXSBJFLIMRWIO-UHFFFAOYSA-N
• INCHI: 1S/C9H10F3NO/c1-6-2-7(5-13)4-8(3-6)14-9(10,11)12/h2-4H,5,13H2,1H3
• Isomeric SMILES: CC1=CC(=CC(=C1)OC(F)(F)F)CN
• PubChem CID: 46737545
• Molecular Weight: 205.18

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmethylamines
• Alternative Parents: Phenoxy compounds Phenol ethers Benzylamines Toluenes Aralkylamines Trihalomethanes Organooxygen compounds Organofluorides Monoalkylamines Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzylamine - Phenoxy compound - Phenol ether - Phenylmethylamine - Toluene - Aralkylamine - Trihalomethane - Alkyl fluoride - Hydrocarbon derivative - Primary amine - Halomethane - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Primary aliphatic amine - Organic nitrogen compound - Amine - Alkyl halide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.
• 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: 205.180 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 205.071 Da
• Monoisotopic Mass: 205.071 Da
• Topological Polar Surface Area: 35.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 183.000
• 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