2-[3-(Difluoromethoxy)-4-methoxyphenyl]ethan-1-amine , CAS No.823234-69-1

CAS: 823234-69-1 Cat. No.: D1293956 Molecular Weight: 217.21 EC Number: 873-850-0

Storage

Room temperature

Shipped In

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Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C=C1)CCN)OC(F)F
• IUPAC Name: 2-[3-(difluoromethoxy)-4-methoxyphenyl]ethanamine
• InChIKey: WBMGERDZFKGHCN-UHFFFAOYSA-N
• INCHI: 1S/C10H13F2NO2/c1-14-8-3-2-7(4-5-13)6-9(8)15-10(11)12/h2-3,6,10H,4-5,13H2,1H3
• Molecular Weight: 217.21

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenethylamines
• Alternative Parents: Phenoxy compounds Methoxybenzenes Anisoles 2-arylethylamines Aralkylamines Alkyl aryl ethers Organofluorides Monoalkylamines Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenethylamine - Phenoxy compound - Anisole - 2-arylethylamine - Methoxybenzene - Phenol ether - Alkyl aryl ether - Aralkylamine - Ether - Organic nitrogen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Primary aliphatic amine - Hydrocarbon derivative - Organic oxygen compound - Amine - Alkyl halide - Alkyl fluoride - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenethylamines. These are compounds containing a phenethylamine moiety, which consists of a phenyl group substituted at the second position by an ethan-1-amine.
• 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: 217.210 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 217.091 Da
• Monoisotopic Mass: 217.091 Da
• Topological Polar Surface Area: 44.500 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 181.000
• 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