tert-Butyl 4-cyano-4-(4-fluorobenzyl)piperidine-1-carboxylate - ≥97% , CAS No.894769-77-8

CAS: 894769-77-8 Cat. No.: T195658 Molecular Weight: 318.39 PubChem CID: 69122176

GRADE & PURITY ≥97%

Synonyms

LKIRYAYVQPULQI-UHFFFAOYSA-N | SCHEMBL4635533 | DTXSID601142223 | MFCD11849799 | DS-8901 | tert-Butyl 4-cyano-4-(4-fluorobenzyl)-piperidine-1-carboxylate | tert-Butyl 4-cyano-4-(4-fluorobenzyl)piperidine-1-carboxylate | AKOS022188307 | tert-butyl 4-cyano-4

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

LKIRYAYVQPULQI-UHFFFAOYSA-N | SCHEMBL4635533 | DTXSID601142223 | MFCD11849799 | DS-8901 | tert-Butyl 4-cyano-4-(4-fluorobenzyl)-piperidine-1-carboxylate | tert-Butyl 4-cyano-4-(4-fluorobenzyl)piperidine-1-carboxylate | AKOS022188307 | tert-butyl 4-cyano-4

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504771954
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504771954
• Canonical Smiles: CC(C)(C)OC(=O)N1CCC(CC1)(CC2=CC=C(C=C2)F)C#N
• IUPAC Name: tert-butyl 4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carboxylate
• InChIKey: LKIRYAYVQPULQI-UHFFFAOYSA-N
• INCHI: 1S/C18H23FN2O2/c1-17(2,3)23-16(22)21-10-8-18(13-20,9-11-21)12-14-4-6-15(19)7-5-14/h4-7H,8-12H2,1-3H3
• Isomeric SMILES: CC(C)(C)OC(=O)N1CCC(CC1)(CC2=CC=C(C=C2)F)C#N
• PubChem CID: 69122176
• Molecular Weight: 318.39

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Benzylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Benzylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: 4-benzylpiperidines
• Alternative Parents: Piperidinecarboxylic acids Fluorobenzenes Carbamate esters Organic carbonic acids and derivatives Vinyl fluorides Nitriles Fluoroalkenes Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 4-benzylpiperidine - Piperidinecarboxylic acid - Halobenzene - Fluorobenzene - Benzenoid - Monocyclic benzene moiety - Carbamic acid ester - Carbonic acid derivative - Azacycle - Fluoroalkene - Haloalkene - Vinyl halide - Vinyl fluoride - Nitrile - Carbonitrile - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 4-benzylpiperidines. These are organic compounds containing a benzyl group attached to the 4-position of a piperidine.
• 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: 318.400 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 318.174 Da
• Monoisotopic Mass: 318.174 Da
• Topological Polar Surface Area: 53.300 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 461.000
• 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