3-[4-(2H3)methyl-1H-imidazol-1-yl]-5-(trifluoromethyl)aniline

• ChemBase ID: 173642
• Molecular Formular: C11H10F3N3
• Molecular Mass: 241.2124096
• Monoisotopic Mass: 241.082682
• SMILES: Nc1cc(cc(c1)n1cc(nc1)C)C(F)(F)F
• Canonical SMILES: Nc1cc(cc(c1)C(F)(F)F)n1cnc(c1)C
• InChI: 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
• InChIKey: WWTGXYAJVXKEKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(^2H₃)methyl-1H-imidazol-1-yl]-5-(trifluoromethyl)aniline
• IUPAC Traditional name: 3-[4-(^2H₃)methylimidazol-1-yl]-5-(trifluoromethyl)aniline
• Synonyms: 3-(4-Methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)benzenamine-d3; 1-(3-Amino-5-trifluoromethylphenyl)-4-methylimidazole-d3; 3-(4-Methyl-1H-imidazol-1-yl)-5-trifluoromethylaniline-d3

Database IDs

• PubChem SID: 164229552
• PubChem CID: 71750312

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.74513
• LogD (pH = 7.4): 1.4993587
• Log P: 1.5311
• Molar Refractivity: 69.272 cm^3
• Polarizability: 21.460312 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO; Methanol
• Apperance: Off-White Solid

DETAILS

Toronto Research Chemicals - M313067

Intermediate in the preparation of labelled Nilotinib.

REFERENCES

• Zhang, G., et al.: Bioorg. Med. Chem. Lett., 19, 6691 (2009)
• Seeliger, M., et al.: Cancer Res., 69, 2384 (2009)