CAS 1002752-56-8

Benzonitrile, 3-[(1S,2S)-2-amino-1-[(4-chlorophenyl)methyl]propyl]-, 2,2,2-trifluoroacetate (1:1)

Description:

Benzonitrile, 3-[(1S,2S)-2-amino-1-[(4-chlorophenyl)methyl]propyl]-, 2,2,2-trifluoroacetate (1:1) is a chemical compound characterized by its complex structure, which includes a benzonitrile moiety and an amino acid derivative. The presence of the trifluoroacetate group indicates that it is likely to exhibit unique solubility and reactivity properties, particularly in polar solvents. The compound features a chiral center, which suggests that it may exist in enantiomeric forms, potentially influencing its biological activity and interactions. The 4-chlorophenyl group contributes to its hydrophobic characteristics, while the amino group can participate in hydrogen bonding, affecting its overall polarity. This compound may be of interest in pharmaceutical research due to its potential biological activity, particularly in relation to its amino acid structure, which could mimic natural substrates or ligands. As with many organic compounds, safety and handling precautions should be observed, given the presence of the chlorinated aromatic ring and the nitrile functional group, which can pose health risks.

Formula: C₁₇H₁₇ClN₂·C₂HF₃O₂

InChI: InChI=1S/C17H17ClN2.C2HF3O2/c1-12(20)17(10-13-5-7-16(18)8-6-13)15-4-2-3-14(9-15)11-19;3-2(4,5)1(6)7/h2-9,12,17H,10,20H2,1H3;(H,6,7)/t12-,17+;/m0./s1

InChI key: InChIKey=MGMUUSAGMLYHFG-LWHGMNCYSA-N

SMILES: [C@@H](CC1=CC=C(Cl)C=C1)([C@H](C)N)C2=CC(C#N)=CC=C2.C(C(O)=O)(F)(F)F

Synonyms:

• Benzonitrile, 3-[(1S,2S)-2-amino-1-[(4-chlorophenyl)methyl]propyl]-, 2,2,2-trifluoroacetate (1:1)