6-(Trifluoromethoxy)indoline - ≥98% , CAS No.959235-95-1

CAS: 959235-95-1 Cat. No.: T196097 Peso molecular: 203.16 PubChem CID: 34175910

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C1CNC2=C1C=CC(=C2)OC(F)(F)F
• IUPAC Name: 6-(trifluoromethoxy)-2,3-dihydro-1H-indole
• InChIKey: CZFUAUSGMISVFX-UHFFFAOYSA-N
• INCHI: 1S/C9H8F3NO/c10-9(11,12)14-7-2-1-6-3-4-13-8(6)5-7/h1-2,5,13H,3-4H2
• Isómeros SMILES: C1CNC2=C1C=CC(=C2)OC(F)(F)F
• PubChem CID: 34175910
• Peso molecular: 203.16

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Indoles and derivatives
      • Subclass Indolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Indoles and derivatives
• Subclass: Indolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolines
• Alternative Parents: Phenol ethers Secondary alkylarylamines Aralkylamines Trihalomethanes Azacyclic compounds Organooxygen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dihydroindole - Phenol ether - Secondary aliphatic/aromatic amine - Aralkylamine - Benzenoid - Trihalomethane - Secondary amine - Azacycle - Alkyl fluoride - Hydrocarbon derivative - Halomethane - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Amine - Alkyl halide - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as indolines. These are compounds containing an indole moiety, which consists of pyrrolidine ring fused to benzene to form 2,3-dihydroindole.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Propiedades químicas y físicas

• Peso molecular: 203.160 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 203.056 Da
• Monoisotopic Mass: 203.056 Da
• Topological Polar Surface Area: 21.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 207.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Referencias

1. Lingzhi Wang, Yalei Gao, Yuying Chen, Zhenzhou Tang, Xiao Lin, Meng Bai, Pei Cao, Kai Liu.  (2025)  Discovery of Novel Pyridin-2-yl Urea Inhibitors Targeting ASK1 Kinase and Its Binding Mode by Absolute Protein–Ligand Binding Free Energy Calculations.  INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES,  26  (4): (1527).  [PMID:40003993] [10.3390/ijms26041527]