[4-Amino-2-(trifluoromethyl)phenyl](4-methyl-1-piperazinyl)methanone - ≥97% , CAS No.853297-04-8

CAS: 853297-04-8 Cat. No.: M734714 Molecular Weight: 287.28 EC Number: 854-308-2 PubChem CID: 68628858

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CN1CCN(CC1)C(=O)C2=C(C=C(C=C2)N)C(F)(F)F
• IUPAC Name: [4-amino-2-(trifluoromethyl)phenyl]-(4-methylpiperazin-1-yl)methanone
• InChIKey: MFOSAHLGQDMTAV-UHFFFAOYSA-N
• INCHI: 1S/C13H16F3N3O/c1-18-4-6-19(7-5-18)12(20)10-3-2-9(17)8-11(10)13(14,15)16/h2-3,8H,4-7,17H2,1H3
• Isomeric SMILES: CN1CCN(CC1)C(=O)C2=C(C=C(C=C2)N)C(F)(F)F
• PubChem CID: 68628858
• Molecular Weight: 287.28

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Aminobenzoic acids and derivatives
          • Level6 Aminobenzamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Aminobenzoic acids and derivatives
• Direct Parent: Aminobenzamides
• Alternative Parents: Trifluoromethylbenzenes Benzamides Aniline and substituted anilines Benzoyl derivatives N-methylpiperazines Tertiary carboxylic acid amides Trialkylamines Amino acids and derivatives Azacyclic compounds Hydrocarbon derivatives Organic oxides Organofluorides Organooxygen compounds Organopnictogen compounds Primary amines Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aminobenzamide - Trifluoromethylbenzene - Benzamide - Benzoyl - Aniline or substituted anilines - N-methylpiperazine - N-alkylpiperazine - 1,4-diazinane - Piperazine - Tertiary carboxylic acid amide - Tertiary aliphatic amine - Tertiary amine - Amino acid or derivatives - Carboxamide group - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Hydrocarbon derivative - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl fluoride - Organooxygen compound - Alkyl halide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Primary amine - Amine - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aminobenzamides. These are organic compounds containing a benzamide moiety with an amine group attached to the benzene ring.
• 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: 287.280 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 287.125 Da
• Monoisotopic Mass: 287.125 Da
• Topological Polar Surface Area: 49.600 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 353.000
• 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