2-(2H3)methyl-N-[4-nitro-3-(trifluoromethyl)phenyl](2H4)propanamide

• ChemBase ID: 169295
• Molecular Formular: C11H11F3N2O3
• Molecular Mass: 276.2118496
• Monoisotopic Mass: 276.07217688
• SMILES: c1(ccc(cc1C(F)(F)F)NC(=O)C(C)C)[N+](=O)[O-]
• Canonical SMILES: O=C(C(C)C)Nc1ccc(c(c1)C(F)(F)F)[N+](=O)[O-]
• InChI: InChI=1S/C11H11F3N2O3/c1-6(2)10(17)15-7-3-4-9(16(18)19)8(5-7)11(12,13)14/h3-6H,1-2H3,(H,15,17)
• InChIKey: MKXKFYHWDHIYRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(^2H₃)methyl-N-[4-nitro-3-(trifluoromethyl)phenyl](^2H₄)propanamide
• IUPAC Traditional name: 2-(^2H₃)methyl-N-[4-nitro-3-(trifluoromethyl)phenyl](^2H₄)propanamide
• Synonyms: 2-Methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide-d7; N-[(Isopropyl-d7)carbonyl]-4-nitro-3-trifluoromethylaniline; Sch 13521-d7; 4'-Nitro-3'-trifluoromethylisobutyranilide-d7; Drognil-d7; Euflex-d7; Eulexin-d7; Flutamide-d7

Database IDs

• CAS Number: 223143-72-3
• PubChem SID: 162263427
• PubChem CID: 10802904

CALCULATED PROPERTIES

• Acid pKa: 13.17286
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.272311
• LogD (pH = 7.4): 3.2723103
• Log P: 3.272311
• Molar Refractivity: 63.4208 cm^3
• Polarizability: 22.133892 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Yellow Solid
• Melting Point: 106-108°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - F598852

Labelled Flutamide (F598850). Flutamide is a nonsteroidal antiandrogen drug; antineoplastic (hormonal).

REFERENCES

• Neri, et al.: Endocrinology, 91, 427 (1972)
• Sogani, P.C., et al.: J. Urol., 122, 640 (1972)
• Greenway, B.A., et al.: Br. Med. J., 316, 1935 (1972)