(3-((Dimethylamino)methyl)-5-fluorophenyl)methanol , CAS No.1379375-33-3

CAS: 1379375-33-3 Cat. No.: D1239686 Peso molecular: 183.22

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CN(C)CC1=CC(=CC(=C1)F)CO
• IUPAC Name: [3-[(dimethylamino)methyl]-5-fluorophenyl]methanol
• InChIKey: JTRWMUBSJYTETD-UHFFFAOYSA-N
• INCHI: 1S/C10H14FNO/c1-12(2)6-8-3-9(7-13)5-10(11)4-8/h3-5,13H,6-7H2,1-2H3
• Peso molecular: 183.22

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmethylamines
• Alternative Parents: Benzylamines Benzyl alcohols Fluorobenzenes Aralkylamines Aryl fluorides Trialkylamines Primary alcohols Organofluorides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzyl alcohol - Benzylamine - Phenylmethylamine - Aralkylamine - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Tertiary aliphatic amine - Tertiary amine - Organonitrogen compound - Organofluoride - Organohalogen compound - Amine - Alcohol - Aromatic alcohol - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Primary alcohol - Aromatic homomonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 183.220 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 183.106 Da
• Monoisotopic Mass: 183.106 Da
• Topological Polar Surface Area: 23.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 152.000
• 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