N-methyl-N-1-naphthyl-2-fluoroacetamide , CAS No.5903-13-9

CAS: 5903-13-9 Cat. No.: N989948 PubChem CID: 22194

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CN(C1=CC=CC2=CC=CC=C21)C(=O)CF
• IUPAC Name: 2-fluoro-N-methyl-N-naphthalen-1-ylacetamide
• InChIKey: ADRPZEYTIFWCBC-UHFFFAOYSA-N
• INCHI: 1S/C13H12FNO/c1-15(13(16)9-14)12-8-4-6-10-5-2-3-7-11(10)12/h2-8H,9H2,1H3
• Isomeric SMILES: CN(C1=CC=CC2=CC=CC=C21)C(=O)CF
• Alternate CAS: 5903-13-9
• PubChem CID: 22194
• MeSH Entry Terms: N-methyl-N-1-naphthyl-2-fluoroacetamide;Nissol

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenes
• Alternative Parents: Tertiary carboxylic acid amides Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Naphthalene - Tertiary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Alkyl halide - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
• 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: 217.240 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 217.09 Da
• Monoisotopic Mass: 217.09 Da
• Topological Polar Surface Area: 20.300 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 256.000
• 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