N-butyl-3-chloro-5-(trifluoromethyl)pyridin-2-amine - ≥95% , CAS No.1041535-26-5

CAS: 1041535-26-5 Cat. No.: N1028244 Molecular Weight: 252.67 PubChem CID: 29272995

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCCCNC1=C(C=C(C=N1)C(F)(F)F)Cl
• IUPAC Name: N-butyl-3-chloro-5-(trifluoromethyl)pyridin-2-amine
• InChIKey: QFURDCJAWVILTG-UHFFFAOYSA-N
• INCHI: 1S/C10H12ClF3N2/c1-2-3-4-15-9-8(11)5-7(6-16-9)10(12,13)14/h5-6H,2-4H2,1H3,(H,15,16)
• Isomeric SMILES: CCCCNC1=C(C=C(C=N1)C(F)(F)F)Cl
• PubChem CID: 29272995
• Molecular Weight: 252.67

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Aminopyridines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Aminopyridines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Aminopyridines and derivatives
• Alternative Parents: Imidolactams Aryl chlorides Heteroaromatic compounds Azacyclic compounds Organofluorides Organochlorides Hydrocarbon derivatives Amines Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aminopyridine - Aryl chloride - Imidolactam - Aryl halide - Heteroaromatic compound - Azacycle - Alkyl fluoride - Organofluoride - Organochloride - Organohalogen compound - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Amine - Alkyl halide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aminopyridines and derivatives. These are organic heterocyclic compounds containing an amino group attached to a pyridine ring.
• 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: 252.660 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 252.064 Da
• Monoisotopic Mass: 252.064 Da
• Topological Polar Surface Area: 24.900 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 211.000
• 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