4-(4-Methylpiperidin-1-yl)-3-(trifluoromethyl)aniline , CAS No.923203-36-5

CAS: 923203-36-5 Cat. No.: M1071800 Molecular Weight: 258.279

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1CCN(CC1)C2=C(C=C(C=C2)N)C(F)(F)F
• IUPAC Name: 4-(4-methylpiperidin-1-yl)-3-(trifluoromethyl)aniline
• InChIKey: CVNRTMAXNXUMHG-UHFFFAOYSA-N
• INCHI: 1S/C13H17F3N2/c1-9-4-6-18(7-5-9)12-3-2-10(17)8-11(12)13(14,15)16/h2-3,8-9H,4-7,17H2,1H3
• Molecular Weight: 258.279

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Phenylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Phenylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperidines
• Alternative Parents: Trifluoromethylbenzenes Dialkylarylamines Aniline and substituted anilines Azacyclic compounds Primary amines Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperidine - Trifluoromethylbenzene - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Monocyclic benzene moiety - Benzenoid - Tertiary amine - Azacycle - Hydrocarbon derivative - Primary amine - Organic nitrogen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl fluoride - Amine - Alkyl halide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound 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

Chemical and Physical Properties

• Molecular Weight: 258.279 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 258.134 Da
• Monoisotopic Mass: 258.134 Da
• Topological Polar Surface Area: 29.300 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 272.000
• 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