2-(5-(Trifluoromethyl)-1H-indol-3-yl)acetic acid - ≥96% , CAS No.378802-40-5

CAS: 378802-40-5 Cat. No.: H730751 PubChem CID: 22490726

GRADE & PURITY ≥96%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥96%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥96%

Nombres e identificadores

• Sonrisas canónicas: C1=CC2=C(C=C1C(F)(F)F)C(=CN2)CC(=O)O
• IUPAC Name: 2-[5-(trifluoromethyl)-1H-indol-3-yl]acetic acid
• InChIKey: JSNULZACNINBHS-UHFFFAOYSA-N
• INCHI: 1S/C11H8F3NO2/c12-11(13,14)7-1-2-9-8(4-7)6(5-15-9)3-10(16)17/h1-2,4-5,15H,3H2,(H,16,17)
• Isómeros SMILES: C1=CC2=C(C=C1C(F)(F)F)C(=CN2)CC(=O)O
• CAS alternativo: 378802-40-5
• PubChem CID: 22490726

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Indoles and derivatives
      • Subclass Indolyl carboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Indoles and derivatives
• Subclass: Indolyl carboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Indole-3-acetic acid derivatives
• Alternative Parents: 3-alkylindoles Substituted pyrroles Benzenoids Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole-3-acetic acid derivative - 3-alkylindole - Indole - Substituted pyrrole - Benzenoid - Pyrrole - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Alkyl fluoride - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as indole-3-acetic acid derivatives. These are compounds containing an acetic acid (or a derivative) linked to the C3 carbon atom of an indole.
• 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: 243.180 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 243.051 Da
• Monoisotopic Mass: 243.051 Da
• Topological Polar Surface Area: 53.100 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 306.000
• 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