3-(N-Boc-Piperidin-4-ilmetoxi)benzotrifluoruro - ≥97% , CAS No.954229-23-3

CAS: 954229-23-3 Cat. No.: N188664 Peso molecular: 359.4

GRADE & PURITY ≥97%

Synonyms

954229-23-3|4((3-(trifluorometil)fenoxi)metil)piperidina-1-carboxilato de terc-butilo|3-(N-Boc-Piperidin-4-ilmetoxi)benzotrifluoruro de terc-butilo|4[[3-(trifluorometil)fenoxi]metil]piperidina-1-carboxilato de terc-butilo 4-((3-(trifluorometil)fenoxi)-met

Storage

Temperatura ambiente

Shipped In

Normal

Specifications

Sinónimos

954229-23-3 | 4((3-(trifluorometil)fenoxi)metil)piperidina-1-carboxilato de terc-butilo | 3-(N-Boc-Piperidin-4-ilmetoxi)benzotrifluoruro de terc-butilo | 4[[3-(trifluorometil)fenoxi]metil]piperidina-1-carboxilato de terc-butilo 4-((3-(trifluorometil)fenoxi)-met

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Temperatura ambiente

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CC(C)(C)OC(=O)N1CCC(CC1)COC2=CC=CC(=C2)C(F)(F)F
• IUPAC Name: tert-butyl 4-[[3-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate
• InChIKey: IJESRANHCPWDHN-UHFFFAOYSA-N
• INCHI: 1S/C18H24F3NO3/c1-17(2,3)25-16(23)22-9-7-13(8-10-22)12-24-15-6-4-5-14(11-15)18(19,20)21/h4-6,11,13H,7-10,12H2,1-3H3
• Isómeros SMILES: CC(C)(C)OC(=O)N1CCC(CC1)COC2=CC=CC(=C2)C(F)(F)F
• Peso molecular: 359.4
• Reaxy-Rn: 24780336
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=24780336&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Trifluoromethylbenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Piperidinecarboxylic acids Phenoxy compounds Phenol ethers Alkyl aryl ethers Carbamate esters Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Trifluoromethylbenzene - Piperidinecarboxylic acid - Phenoxy compound - Phenol ether - Alkyl aryl ether - Piperidine - Carbamic acid ester - Ether - Azacycle - Organoheterocyclic compound - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Alkyl fluoride - Alkyl halide - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
• 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: 359.400 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 359.171 Da
• Monoisotopic Mass: 359.171 Da
• Topological Polar Surface Area: 38.800 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 440.000
• 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