N-[(4-Cyanophenyl)(4-fluorophenyl)methyl]acetamide - ≥95% , CAS No.1365272-53-2

CAS: 1365272-53-2 Cat. No.: N995125 Molecular Weight: 268.29 PubChem CID: 70699788

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(=O)NC(C1=CC=C(C=C1)C#N)C2=CC=C(C=C2)F
• IUPAC Name: N-[(4-cyanophenyl)-(4-fluorophenyl)methyl]acetamide
• InChIKey: HBDSWDUDNYFTMJ-UHFFFAOYSA-N
• INCHI: 1S/C16H13FN2O/c1-11(20)19-16(14-6-8-15(17)9-7-14)13-4-2-12(10-18)3-5-13/h2-9,16H,1H3,(H,19,20)
• Isomeric SMILES: CC(=O)NC(C1=CC=C(C=C1)C#N)C2=CC=C(C=C2)F
• PubChem CID: 70699788
• Molecular Weight: 268.29

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Diphenylmethanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Benzonitriles Fluorobenzenes Aryl fluorides Acetamides Secondary carboxylic acid amides Nitriles Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylmethane - Benzonitrile - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Acetamide - Carboxamide group - Secondary carboxylic acid amide - Nitrile - Carbonitrile - Carboxylic acid derivative - Organofluoride - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Cyanide - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• 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: 268.280 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 268.101 Da
• Monoisotopic Mass: 268.101 Da
• Topological Polar Surface Area: 52.900 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 373.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1