5-(trifluoromethyl)-2,3-dihydro-1H-1,4-diazepine - ≥95% , CAS No.177545-13-0

CAS: 177545-13-0 Cat. No.: T1367762 Molecular Weight: 164.13 EC Number: 671-583-2 PubChem CID: 2780698

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CN=CC=C(N1)C(F)(F)F
• IUPAC Name: 7-(trifluoromethyl)-2,3-dihydro-1H-1,4-diazepine
• InChIKey: BTSAQDCLUZDSOR-UHFFFAOYSA-N
• INCHI: 1S/C6H7F3N2/c7-6(8,9)5-1-2-10-3-4-11-5/h1-2,11H,3-4H2
• Isomeric SMILES: C1CN=CC=C(N1)C(F)(F)F
• PubChem CID: 2780698
• Molecular Weight: 164.13

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazepines
      • Subclass 1,4-diazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazepines
• Subclass: 1,4-diazepines
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,4-diazepines
• Alternative Parents: Propargyl-type 1,3-dipolar organic compounds Enamines Dialkylamines Azacyclic compounds Organopnictogen compounds Organofluorides Imines Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Para-diazepine - Secondary aliphatic amine - Enamine - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Secondary amine - Organic nitrogen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Imine - Hydrocarbon derivative - Organopnictogen compound - Amine - Alkyl halide - Alkyl fluoride - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 1,4-diazepines. These are organic compounds containing 1,4-diazepine, a seven-member heterocyclic ring with two nitrogen atoms in positions 1 and 4.
• 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

• Melt Point(°C): 126-128°
• Molecular Weight: 164.130 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 164.056 Da
• Monoisotopic Mass: 164.056 Da
• Topological Polar Surface Area: 24.400 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 192.000
• 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