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(R)-2-((2-Chloro-4-(trifluoromethyl)phenyl)amino)-3-methylbutanoic acid

CAS 76769-07-8Formula C12H13ClF3NO2MW 295.68PubChem 2316094

A chiral amino acid derivative, (R)-2-((2-Chloro-4-(trifluoromethyl)phenyl)amino)-3-methylbutanoic acid, is a research chemical with a chlorinated and trifluoromethylated phenyl group. It is structurally related to D-valine and may be of interest in medicinal chemistry and drug discovery research as a building block or lead compound.

Loading RDKit molecule structure...
InChIKey: YKSHSSFDOHACTC-SNVBAGLBSA-NC12H13ClF3NO2 | MW 295.68

Chemical Identity

Molecular Formula

C12H13ClF3NO2

Molecular Weight

295.68 g/mol

Exact Mass

295.058691

PubChem CID

2316094

IUPAC Name

(2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoic acid

SMILES String

CC(C)[C@@H](Nc1ccc(C(F)(F)F)cc1Cl)C(=O)O

Names & Synonyms

N-[2-Chloro-4-(trifluoromethyl)phenyl]-D-valine(2-chloro-4-(trifluoromethyl)phenyl)-D-valine(2R)-2-{[2-CHLORO-4-(TRIFLUOROMETHYL)PHENYL]AMINO}-3-METHYLBUTANOIC ACIDtau-fluvalinate TP1(R)-2-((2-Chloro-4-(trifluoromethyl)phenyl)amino)-3-methylbutanoicacid
Show all synonyms
N-[2-chloro-4-(trifluoromethyl) phenyl]-d-valine2-chloro-4-(trifluromethyl) anilino-3 methyl butanoic acid(R)-2-(2-chloro-4-trifluoromethylphenylamino)-3-methylbutanoic acid(2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-butanoic acid
External Identifiers
SCHEMBL5598915SCHEMBL31070905DTXSID70998081MFCD09863466AKOS015998970FC90388NS00115846

Catalog Overview

(R)-2-((2-Chloro-4-(trifluoromethyl)phenyl)amino)-3-methylbutanoic acid, identified by CAS 76769-07-8, is a synthetic organic compound with the molecular formula C12H13ClF3NO2 and a molecular weight of 295. 68. This chiral molecule features a valine backbone substituted with a 2-chloro-4-(trifluoromethyl)phenyl group at the nitrogen atom. Its "druglike_bioactive_like" structural classification suggests potential utility in the synthesis of novel pharmaceutical agents, peptidomimetics, or as a probe in biochemical studies.

Use Context

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Read more catalog context

(R)-2-((2-Chloro-4-(trifluoromethyl)phenyl)amino)-3-methylbutanoic acid, identified by CAS 76769-07-8, is a synthetic organic compound with the molecular formula C12H13ClF3NO2 and a molecular weight of 295.68. This chiral molecule features a valine backbone substituted with a 2-chloro-4-(trifluoromethyl)phenyl group at the nitrogen atom. Its "druglike_bioactive_like" structural classification suggests potential utility in the synthesis of novel pharmaceutical agents, peptidomimetics, or as a probe in biochemical studies. The presence of both chlorine and trifluoromethyl groups on the phenyl ring can influence its lipophilicity, metabolic stability, and binding interactions, making it a valuable scaffold for structure-activity relationship (SAR) studies in drug discovery.

Physical Data

Estimated

Estimated / predicted physical property values for catalog reference.

Appearance

white solid

Physical State

solid

Melting Point

150.0 °C

Boiling Point

350.0 °C

Density

1.33 g/cm³

Water Solubility

sparingly soluble

Flash Point

160.2 °C

Applications / Classifications

Research intermediateCustom synthesis building block

Biological Target Reference

No verified biological target assignment. This compound is listed primarily as a research or synthetic intermediate.

Preliminary Safety-Style Reference

Preliminary

Preliminary safety-style information for reference only. Not a supplier SDS.

Handling and Storage
  • Handle with care in a well-ventilated area or fume hood. Avoid inhalation, ingestion, and skin or eye contact. Wear appropriate personal protective equipment, including safety goggles, gloves, and a lab coat. In case of contact, rinse immediately with plenty of water and seek medical advice. Store in a cool, dry place, away from incompatible materials. Always refer to the Safety Data Sheet (SDS) for comprehensive safety information before handling.

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