2-[2-Fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid , CAS No.1186404-90-9

CAS: 1186404-90-9 Cat. No.: F1310112 Molecular Weight: 305.25 PubChem CID: 45588344

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1=C(SC(=N1)C2=C(C=C(C=C2)C(F)(F)F)F)C(=O)O
• IUPAC Name: 2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
• InChIKey: PLQSFZXGFFQSBZ-UHFFFAOYSA-N
• INCHI: 1S/C12H7F4NO2S/c1-5-9(11(18)19)20-10(17-5)7-3-2-6(4-8(7)13)12(14,15)16/h2-4H,1H3,(H,18,19)
• Isomeric SMILES: CC1=C(SC(=N1)C2=C(C=C(C=C2)C(F)(F)F)F)C(=O)O
• PubChem CID: 45588344
• Molecular Weight: 305.25

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Trifluoromethylbenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Thiazolecarboxylic acids and derivatives 2,4,5-trisubstituted thiazoles Fluorobenzenes Aryl fluorides Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Trifluoromethylbenzene - 2,4,5-trisubstituted 1,3-thiazole - Thiazolecarboxylic acid or derivatives - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Azole - Heteroaromatic compound - Thiazole - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organoheterocyclic compound - Alkyl halide - Alkyl fluoride - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
• 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

Chemical and Physical Properties

• Molecular Weight: 305.250 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 2
• Exact Mass: 305.013 Da
• Monoisotopic Mass: 305.013 Da
• Topological Polar Surface Area: 78.400 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 379.000
• 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