N-benzyl-4-(4-fluorophenyl)-1,3-thiazol-2-amine - ≥95% , CAS No.565209-32-7

CAS: 565209-32-7 Cat. No.: N1010485 Molecular Weight: 284.400 EC Number: 109-776-6

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)CNC2=NC(=CS2)C3=CC=C(C=C3)F
• IUPAC Name: N-benzyl-4-(4-fluorophenyl)-1,3-thiazol-2-amine
• InChIKey: BAQWPVJOMKGWEF-UHFFFAOYSA-N
• INCHI: 1S/C16H13FN2S/c17-14-8-6-13(7-9-14)15-11-20-16(19-15)18-10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,18,19)
• Molecular Weight: 284.400

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzylamines
• Alternative Parents: Secondary alkylarylamines Fluorobenzenes 2,4-disubstituted thiazoles Aryl fluorides 2-amino-1,3-thiazoles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzylamine - 2,4-disubstituted 1,3-thiazole - Fluorobenzene - Halobenzene - Secondary aliphatic/aromatic amine - Aryl fluoride - Aryl halide - 1,3-thiazol-2-amine - Azole - Heteroaromatic compound - Thiazole - Organoheterocyclic compound - Azacycle - Secondary amine - Organofluoride - Organohalogen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzylamines. These are organic compounds containing benzylamine, which consists of a benzene group attached to an amine group.
• 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: 284.400 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 284.078 Da
• Monoisotopic Mass: 284.078 Da
• Topological Polar Surface Area: 53.200 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 288.000
• 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