N-(3-Fluorobenzyl)cyclohexanamine - ≥98% , CAS No.500221-71-6

CAS: 500221-71-6 Cat. No.: N1057504 Fórmula: C₁₃H₁₈FN Peso molecular: 207.29 PubChem CID: 18626445

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥98%

Nomes e identificadores

• Sorrisos canónicos: C1CCC(CC1)NCC2=CC(=CC=C2)F
• IUPAC Name: N-[(3-fluorophenyl)methyl]cyclohexanamine
• InChIKey: VZYLCWFYZXAELP-UHFFFAOYSA-N
• INCHI: 1S/C13H18FN/c14-12-6-4-5-11(9-12)10-15-13-7-2-1-3-8-13/h4-6,9,13,15H,1-3,7-8,10H2
• SMILES isoméricas: C1CCC(CC1)NCC2=CC(=CC=C2)F
• PubChem CID: 18626445
• Peso molecular: 207.29

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmethylamines
• Alternative Parents: Benzylamines Fluorobenzenes Cyclohexylamines Aralkylamines Aryl fluorides Dialkylamines Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzylamine - Phenylmethylamine - Aralkylamine - Halobenzene - Fluorobenzene - Cyclohexylamine - Aryl halide - Aryl fluoride - Secondary amine - Secondary aliphatic amine - Organonitrogen compound - Organofluoride - Organohalogen compound - Amine - Hydrocarbon derivative - Organic nitrogen compound - Aromatic homomonocyclic compound
• Descrição: 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

Propriedades químicas e físicas

• Peso molecular: 207.290 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 207.142 Da
• Monoisotopic Mass: 207.142 Da
• Topological Polar Surface Area: 12.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 177.000
• 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