(2-Amino-5-(trifluoromethyl)phenyl)(2-chlorophenyl)methanone - ≥97% , CAS No.1714272-95-3

CAS: 1714272-95-3 Cat. No.: A1267172 Molecular Weight: 299.67 PubChem CID: 21551937

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C(=C1)C(=O)C2=C(C=CC(=C2)C(F)(F)F)N)Cl
• IUPAC Name: [2-amino-5-(trifluoromethyl)phenyl]-(2-chlorophenyl)methanone
• InChIKey: ZTFOVLKWXIKMIP-UHFFFAOYSA-N
• INCHI: 1S/C14H9ClF3NO/c15-11-4-2-1-3-9(11)13(20)10-7-8(14(16,17)18)5-6-12(10)19/h1-7H,19H2
• Isomeric SMILES: C1=CC=C(C(=C1)C(=O)C2=C(C=CC(=C2)C(F)(F)F)N)Cl
• PubChem CID: 21551937
• Molecular Weight: 299.67

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzophenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzophenones
• Alternative Parents: Diphenylmethanes Aryl-phenylketones Trifluoromethylbenzenes Benzoyl derivatives Aniline and substituted anilines Chlorobenzenes Aryl chlorides Vinylogous halides Vinylogous amides Primary amines Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzophenone - Diphenylmethane - Aryl-phenylketone - Trifluoromethylbenzene - Benzoyl - Aryl ketone - Aniline or substituted anilines - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Vinylogous amide - Vinylogous halide - Ketone - Alkyl halide - Organochloride - Organohalogen compound - Organofluoride - Organonitrogen compound - Organic oxygen compound - Organooxygen compound - Alkyl fluoride - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Amine - Primary amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to 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: 299.670 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 299.032 Da
• Monoisotopic Mass: 299.032 Da
• Topological Polar Surface Area: 43.100 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 361.000
• 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