3-(4-Fluoroanilino)-1-(2-naphthyl)-1-propanone - ≥95% , CAS No.477320-50-6

CAS: 477320-50-6 Cat. No.: F1290117 Peso molecular: 293.34 Número EC: 646-685-5 PubChem CID: 2060432

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C2C=C(C=CC2=C1)C(=O)CCNC3=CC=C(C=C3)F
• IUPAC Name: 3-(4-fluoroanilino)-1-naphthalen-2-ylpropan-1-one
• InChIKey: BSOWPBCBIGFFSJ-UHFFFAOYSA-N
• INCHI: 1S/C19H16FNO/c20-17-7-9-18(10-8-17)21-12-11-19(22)16-6-5-14-3-1-2-4-15(14)13-16/h1-10,13,21H,11-12H2
• Isómeros SMILES: C1=CC=C2C=C(C=CC2=C1)C(=O)CCNC3=CC=C(C=C3)F
• PubChem CID: 2060432
• Peso molecular: 293.34

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Naphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Naphthalenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenes
• Alternative Parents: Phenylalkylamines Aryl alkyl ketones Aniline and substituted anilines Secondary alkylarylamines Fluorobenzenes Beta-amino ketones Aryl fluorides Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Naphthalene - Aryl ketone - Aryl alkyl ketone - Aniline or substituted anilines - Phenylalkylamine - Fluorobenzene - Halobenzene - Secondary aliphatic/aromatic amine - Aryl halide - Monocyclic benzene moiety - Aryl fluoride - Beta-aminoketone - Ketone - Secondary amine - Organofluoride - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Amine - Organooxygen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Organonitrogen compound - Aromatic homopolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 293.300 g/mol
• XLogP3: 5.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 293.122 Da
• Monoisotopic Mass: 293.122 Da
• Topological Polar Surface Area: 29.100 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 364.000
• 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