4-fluoro-N-(naphthalen-1-yl)benzamide , CAS No.442-72-8

CAS: 442-72-8 Cat. No.: F1040179 Molecular Weight: 265.280

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C=CC=C2NC(=O)C3=CC=C(C=C3)F
• IUPAC Name: 4-fluoro-N-naphthalen-1-ylbenzamide
• InChIKey: CUTVBLHYWGEURT-UHFFFAOYSA-N
• INCHI: 1S/C17H12FNO/c18-14-10-8-13(9-11-14)17(20)19-16-7-3-5-12-4-1-2-6-15(12)16/h1-11H,(H,19,20)
• Molecular Weight: 265.280

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: 4-halobenzoic acids and derivatives Benzamides Benzoyl derivatives Fluorobenzenes Aryl fluorides Secondary carboxylic acid amides Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Naphthalene - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - Benzoyl - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Organohalogen compound - Organopnictogen compound - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - 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: 265.280 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 265.09 Da
• Monoisotopic Mass: 265.09 Da
• Topological Polar Surface Area: 29.100 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 338.000
• 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