2-((Dimethylamino)methyl)-4-(trifluoromethoxy)phenol , CAS No.704884-79-7

CAS: 704884-79-7 Cat. No.: D929541 Molecular Weight: 235.206 EC Number: 111-316-4 PubChem CID: 10059958

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CN(C)CC1=C(C=CC(=C1)OC(F)(F)F)O
• IUPAC Name: 2-[(dimethylamino)methyl]-4-(trifluoromethoxy)phenol
• InChIKey: RMMZUQRYXJGXHJ-UHFFFAOYSA-N
• INCHI: 1S/C10H12F3NO2/c1-14(2)6-7-5-8(3-4-9(7)15)16-10(11,12)13/h3-5,15H,6H2,1-2H3
• Isomeric SMILES: CN(C)CC1=C(C=CC(=C1)OC(F)(F)F)O
• PubChem CID: 10059958
• Molecular Weight: 235.206

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass 4-alkoxyphenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: 4-alkoxyphenols
• Intermediate Tree Nodes: Not available
• Direct Parent: 4-alkoxyphenols
• Alternative Parents: Phenylmethylamines Phenoxy compounds Phenol ethers Benzylamines Aralkylamines 1-hydroxy-2-unsubstituted benzenoids Trihalomethanes Trialkylamines Organooxygen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 4-alkoxyphenol - Benzylamine - Phenol ether - Phenylmethylamine - Phenoxy compound - 1-hydroxy-2-unsubstituted benzenoid - Aralkylamine - Monocyclic benzene moiety - Trihalomethane - Tertiary amine - Tertiary aliphatic amine - Amine - Alkyl halide - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl fluoride - Halomethane - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 4-alkoxyphenols. These are phenols that carry an alkoxy group at the 4-position of the benzene ring.
• 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: 235.200 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 235.082 Da
• Monoisotopic Mass: 235.082 Da
• Topological Polar Surface Area: 32.700 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 221.000
• 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