Tert-butyl 4-cyano-4-(4-fluorophenyl)piperidine-1-carboxylate - ≥95% , CAS No.256951-79-8

CAS: 256951-79-8 Cat. No.: T1066262 PubChem CID: 10852048

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC(C)(C)OC(=O)N1CCC(CC1)(C#N)C2=CC=C(C=C2)F
• IUPAC Name: tert-butyl 4-cyano-4-(4-fluorophenyl)piperidine-1-carboxylate
• InChIKey: VEUXNHXHLZJCDX-UHFFFAOYSA-N
• INCHI: 1S/C17H21FN2O2/c1-16(2,3)22-15(21)20-10-8-17(12-19,9-11-20)13-4-6-14(18)7-5-13/h4-7H,8-11H2,1-3H3
• Isómeros SMILES: CC(C)(C)OC(=O)N1CCC(CC1)(C#N)C2=CC=C(C=C2)F
• CAS alternativo: 256951-79-8
• PubChem CID: 10852048

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Piperidines
      • Subclass Phenylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Piperidines
• Subclass: Phenylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperidines
• Alternative Parents: Piperidinecarboxylic acids Fluorobenzenes Aryl fluorides Carbamate esters Nitriles Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperidine - Piperidinecarboxylic acid - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Carbamic acid ester - Nitrile - Carbonitrile - Azacycle - Organic oxide - Cyanide - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl 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

Propiedades químicas y físicas

• Peso molecular: 304.360 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 304.159 Da
• Monoisotopic Mass: 304.159 Da
• Topological Polar Surface Area: 53.300 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 447.000
• 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