N-[4-amino-3-(trifluoromethyl)phenyl]-2-methylpropanamide

• ChemBase ID: 160522
• Molecular Formular: C11H13F3N2O
• Molecular Mass: 246.2289296
• Monoisotopic Mass: 246.09799771
• SMILES: c1cc(cc(c1N)C(F)(F)F)NC(=O)C(C)C
• Canonical SMILES: O=C(C(C)C)Nc1ccc(c(c1)C(F)(F)F)N
• InChI: InChI=1S/C11H13F3N2O/c1-6(2)10(17)16-7-3-4-9(15)8(5-7)11(12,13)14/h3-6H,15H2,1-2H3,(H,16,17)
• InChIKey: SAKLWQRDMOSOGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-amino-3-(trifluoromethyl)phenyl]-2-methylpropanamide
• IUPAC Traditional name: N-[4-amino-3-(trifluoromethyl)phenyl]-2-methylpropanamide
• Synonyms: α,α,α-Trifluoro-4'-amino-2-methyl-m-propionotoluidide; FLU-6; N-[4-Amino-3-(trifluoromethyl)phenyl]-2-methylpropanamide (FLU-6)

Database IDs

• CAS Number: 39235-51-3
• PubChem SID: 162254657
• PubChem CID: 16776651

CALCULATED PROPERTIES

• Acid pKa: 15.262899
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5032415
• LogD (pH = 7.4): 2.503399
• Log P: 2.5034008
• Molar Refractivity: 60.7965 cm^3
• Polarizability: 21.20096 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A630800

A metabolite of Flutamide (F598850) (FLU-6 or M9).

REFERENCES

• Katchen, B., et al.: J. Clin. Endocrinol. Metab., 41, 373 (1975)
• Fau, D., et al.: J. Pharmacol. Exp. Ther., 269, 954 (1975)
• Anzenbacher, P., et al.: Drug Metab. Dispos., 30, 100 (1975)
• Norlin, M., et al.: J. Lipid Res., 43, 721 (1975)