CAS 1131587-98-8

1,1-Dimethylethyl 2-amino-5-bromo-4-(trifluoromethyl)benzoate

Description:

1,1-Dimethylethyl 2-amino-5-bromo-4-(trifluoromethyl)benzoate, with the CAS number 1131587-98-8, is a chemical compound that features a benzoate structure substituted with various functional groups. It contains a trifluoromethyl group, which is known for its electron-withdrawing properties, enhancing the compound's reactivity and lipophilicity. The presence of a bromo substituent introduces halogen characteristics, potentially affecting the compound's stability and reactivity in nucleophilic substitution reactions. The amino group contributes to the compound's basicity and can participate in hydrogen bonding, influencing its solubility in polar solvents. The tert-butyl group (1,1-dimethylethyl) provides steric hindrance, which can affect the compound's interactions with biological targets or other chemical species. Overall, this compound may exhibit interesting pharmacological properties, making it a candidate for further research in medicinal chemistry or related fields. Its unique combination of functional groups suggests potential applications in drug development or as a synthetic intermediate in organic chemistry.

Formula: C₁₂H₁₃BrF₃NO₂

InChI: InChI=1S/C12H13BrF3NO2/c1-11(2,3)19-10(18)6-4-8(13)7(5-9(6)17)12(14,15)16/h4-5H,17H2,1-3H3

InChI key: InChIKey=MJLMQXYTPRNSGE-UHFFFAOYSA-N

SMILES: C(OC(C)(C)C)(=O)C1=C(N)C=C(C(F)(F)F)C(Br)=C1

Synonyms:

• Benzoic acid, 2-amino-5-bromo-4-(trifluoromethyl)-, 1,1-dimethylethyl ester
• 1,1-Dimethylethyl 2-amino-5-bromo-4-(trifluoromethyl)benzoate

tert-Butyl 2-amino-5-bromo-4-(trifluoromethyl)benzoate

CAS: 1131587-98-8

Formula: C₁₂H₁₃BrF₃NO₂

Molecular weight: 340.1363

Ref: IN-DA00HCIV