3-(4-Methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)aniline - ≥98% , CAS No.641571-11-1

CAS: 641571-11-1 Cat. No.: M158498 Molecular Weight: 241.22 EC Number: 688-269-6

GRADE & PURITY ≥98%

Synonyms

EC 688-269-6 | MB10071 | SCHEMBL1505804 | BCP04529 | (1Z)-2-Methylpropanal oxime | 3-(4-Methyl-1H-imidazol-1-yl)-5-trifluoromethylaniline | BDBM50584383 | 3-(4-METHYL-IMIDAZOL-1-YL)-5-TRIFLUOROMETHYL-PHENYLAMINE | 3-(4-methylimidazol-1-yl)-5-trifluorometh

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

EC 688-269-6 | MB10071 | SCHEMBL1505804 | BCP04529 | (1Z)-2-Methylpropanal oxime | 3-(4-Methyl-1H-imidazol-1-yl)-5-trifluoromethylaniline | BDBM50584383 | 3-(4-METHYL-IMIDAZOL-1-YL)-5-TRIFLUOROMETHYL-PHENYLAMINE | 3-(4-methylimidazol-1-yl)-5-trifluorometh

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488197839
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488197839
• Canonical Smiles: CC1=CN(C=N1)C2=CC(=CC(=C2)N)C(F)(F)F
• IUPAC Name: 3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline
• InChIKey: WWTGXYAJVXKEKL-UHFFFAOYSA-N
• INCHI: 1S/C11H10F3N3/c1-7-5-17(6-16-7)10-3-8(11(12,13)14)2-9(15)4-10/h2-6H,15H2,1H3
• Isomeric SMILES: CC1=CN(C=N1)C2=CC(=CC(=C2)N)C(F)(F)F
• Alternate CAS: 641571-11-1
• Molecular Weight: 241.22
• Reaxy-Rn: 11280392
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11280392&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Imidazoles
        • Level5 Substituted imidazoles
          • Level6 Phenylimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Substituted imidazoles
• Direct Parent: Phenylimidazoles
• Alternative Parents: Trifluoromethylbenzenes Aniline and substituted anilines N-substituted imidazoles Heteroaromatic compounds Azacyclic compounds Primary amines Organopnictogen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylimidazole - Trifluoromethylbenzene - Aniline or substituted anilines - Monocyclic benzene moiety - N-substituted imidazole - Benzenoid - Heteroaromatic compound - Azacycle - Organopnictogen compound - Amine - Primary amine - Organic nitrogen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 130 °C
• Molecular Weight: 241.210 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 241.083 Da
• Monoisotopic Mass: 241.083 Da
• Topological Polar Surface Area: 43.800 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 269.000
• 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