alpha,alpha,alpha-Trifluoro-p-acetotoluidide - ≥98% , CAS No.349-97-3

CAS: 349-97-3 Cat. No.: A169776 Molecular Weight: 203.165 EC Number: 206-495-1

GRADE & PURITY ≥98%

Synonyms

A822498 | AI3-63158 | ALPHA,ALPHA,ALPHA-TRIFLUORO-P-ACETOTOLUIDIDE | SY060372 | A874804 | 4'-(trifluoromethyl)acetanilide | 4-(Trifluoromethyl)acetanilide | 4-Trifluoromethylacetanilide | 4-Acetamidobenzotrifluoride; N1-[4-(Trifluoromethyl)phenyl]acetamid

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

A822498 | AI3-63158 | ALPHA, ALPHA, ALPHA-TRIFLUORO-P-ACETOTOLUIDIDE | SY060372 | A874804 | 4'-(trifluoromethyl)acetanilide | 4-(Trifluoromethyl)acetanilide | 4-Trifluoromethylacetanilide | 4-Acetamidobenzotrifluoride; N1-[4-(Trifluoromethyl)phenyl]acetamid

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488183993
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183993
• Canonical Smiles: CC(=O)NC1=CC=C(C=C1)C(F)(F)F
• IUPAC Name: N-[4-(trifluoromethyl)phenyl]acetamide
• InChIKey: DFDHFECLWHHELH-UHFFFAOYSA-N
• INCHI: 1S/C9H8F3NO/c1-6(14)13-8-4-2-7(3-5-8)9(10,11)12/h2-5H,1H3,(H,13,14)
• Isomeric SMILES: CC(=O)NC1=CC=C(C=C1)C(F)(F)F
• Molecular Weight: 203.165
• Reaxy-Rn: 2106965
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2106965&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Acetanilides
• Alternative Parents: Trifluoromethylbenzenes N-acetylarylamines Acetamides Secondary carboxylic acid amides Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Acetanilide - Trifluoromethylbenzene - N-acetylarylamine - N-arylamide - Acetamide - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Alkyl halide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as acetanilides. These are organic compounds containing an acetamide group conjugated to a phenyl group.
• 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

Associated Targets(Human)

HDAC8 Tclin Histone deacetylase 8 (4516 Activities)

Discover Target: HDAC8

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 150-154°C
• Molecular Weight: 203.160 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 203.056 Da
• Monoisotopic Mass: 203.056 Da
• Topological Polar Surface Area: 29.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 207.000
• 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