4-Hydroxy-1-(2-nitro-5-trifluoromethylphenyl)piperidine - ≥98% , CAS No.1072944-51-4

CAS: 1072944-51-4 Cat. No.: H179149 Molecular Weight: 290.2 PubChem CID: 46739135

GRADE & PURITY ≥98%

Synonyms

1-[2-nitro-5-(trifluoromethyl)phenyl]piperidin-4-ol | 4-HYDROXY-1-(2-NITRO-5-TRIFLUOROMETHYLPHENYL)PIPERIDINE | 1072944-51-4 | AKOS015856529 | SB43255 | DTXSID60674766 | 1-(2-Nitro-5-(trifluoromethyl)phenyl)piperidin-4-ol | MFCD11504892 | 4-Hydroxy-1-(2-n

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1-[2-nitro-5-(trifluoromethyl)phenyl]piperidin-4-ol | 4-HYDROXY-1-(2-NITRO-5-TRIFLUOROMETHYLPHENYL)PIPERIDINE | 1072944-51-4 | AKOS015856529 | SB43255 | DTXSID60674766 | 1-(2-Nitro-5-(trifluoromethyl)phenyl)piperidin-4-ol | MFCD11504892 | 4-Hydroxy-1-(2-n

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1CN(CCC1O)C2=C(C=CC(=C2)C(F)(F)F)[N+](=O)[O-]
• IUPAC Name: 1-[2-nitro-5-(trifluoromethyl)phenyl]piperidin-4-ol
• InChIKey: ILFAFEMBDFFPRR-UHFFFAOYSA-N
• INCHI: 1S/C12H13F3N2O3/c13-12(14,15)8-1-2-10(17(19)20)11(7-8)16-5-3-9(18)4-6-16/h1-2,7,9,18H,3-6H2
• Isomeric SMILES: C1CN(CCC1O)C2=C(C=CC(=C2)C(F)(F)F)[N+](=O)[O-]
• PubChem CID: 46739135
• Molecular Weight: 290.2

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Phenylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperidines
• Alternative Parents: Trifluoromethylbenzenes Nitrobenzenes Nitroaromatic compounds Dialkylarylamines Aniline and substituted anilines Secondary alcohols Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organofluorides Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperidine - Trifluoromethylbenzene - Nitrobenzene - Dialkylarylamine - Aniline or substituted anilines - Nitroaromatic compound - Monocyclic benzene moiety - Benzenoid - Organic nitro compound - Secondary alcohol - Tertiary amine - C-nitro compound - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Alcohol - Organic zwitterion - Organic salt - Organooxygen compound - Organonitrogen compound - Organofluoride - Hydrocarbon derivative - Organohalogen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Amine - Alkyl halide - Alkyl fluoride - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 290.240 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 1
• Exact Mass: 290.088 Da
• Monoisotopic Mass: 290.088 Da
• Topological Polar Surface Area: 69.300 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 351.000
• 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