2-(2H3)methyl-3-(trifluoromethyl)aniline

• ChemBase ID: 179097
• Molecular Formular: C8H8F3N
• Molecular Mass: 175.1510296
• Monoisotopic Mass: 175.06088392
• SMILES: c1ccc(c(c1N)C)C(F)(F)F
• Canonical SMILES: Nc1cccc(c1C)C(F)(F)F
• InChI: InChI=1S/C8H8F3N/c1-5-6(8(9,10)11)3-2-4-7(5)12/h2-4H,12H2,1H3
• InChIKey: TWLDBACVSHADLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(^2H₃)methyl-3-(trifluoromethyl)aniline
• IUPAC Traditional name: 2-(^2H₃)methyl-3-(trifluoromethyl)aniline
• Synonyms: 2-(Methyl-d3)-3-trifluoromethylbenzenamine; 2-Amino-6-(trifluoromethyl)(toluene-d3); 2-(Methyl-d3)-3-(trifluoromethyl)phenylamine; 3-Trifluoromethyl-2-methylaniline-d3

Database IDs

• PubChem SID: 164235007
• PubChem CID: 46783174

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.533254
• LogD (pH = 7.4): 2.5355601
• Log P: 2.5355897
• Molar Refractivity: 41.7733 cm^3
• Polarizability: 14.451726 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Hexane
• Apperance: Brown Solid

DETAILS

Toronto Research Chemicals - T791312

A versatile labelled intermediate for Flunixin synthesis; as intermediate for analgesic and antiinflammatory agents.