Flecainide - Moligand™,≥95% , CAS No.54143-55-4

CAS: 54143-55-4 Cat. No.: F770065 Molecular Weight: 414.34 EC Number: 685-650-9 PubChem CID: 3356

GRADE & PURITY Moligand™, ≥95%

Synonyms

N-(Piperidin-2-ylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide

Storage

Protected from light,Store at -20°C,Argon charged,Desiccated

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

N-(Piperidin-2-ylmethyl)-2, 5-bis(2, 2, 2-trifluoroethoxy)benzamide

Specifications & Purity

Moligand™, ≥95%

Storage

Protected from light, Store at -20°C, Argon charged, Desiccated

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CCNC(C1)CNC(=O)C2=C(C=CC(=C2)OCC(F)(F)F)OCC(F)(F)F
• IUPAC Name: N-(piperidin-2-ylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide
• InChIKey: DJBNUMBKLMJRSA-UHFFFAOYSA-N
• INCHI: 1S/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26)
• Isomeric SMILES: C1CCNC(C1)CNC(=O)C2=C(C=CC(=C2)OCC(F)(F)F)OCC(F)(F)F
• WGK Germany: 1
• PubChem CID: 3356
• Molecular Weight: 414.34

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzamides
• Alternative Parents: Phenoxy compounds Phenol ethers Benzoyl derivatives Alkyl aryl ethers Piperidines Secondary carboxylic acid amides Amino acids and derivatives Dialkylamines Azacyclic compounds Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzamide - Phenoxy compound - Benzoyl - Phenol ether - Alkyl aryl ether - Piperidine - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Secondary aliphatic amine - Ether - Azacycle - Organoheterocyclic compound - Secondary amine - Organohalogen compound - Alkyl halide - Alkyl fluoride - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Amine - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring.
• External Descriptors: piperidines - organofluorine compound - aromatic ether - monocarboxylic acid amide

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

• Flash Point(°F): 48.2 °F
• Flash Point(°C): 9 °C
• Molecular Weight: 414.340 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 7
• Exact Mass: 414.138 Da
• Monoisotopic Mass: 414.138 Da
• Topological Polar Surface Area: 59.600 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 500.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1