3-Fluoropropyl 4-{[4-(4-nitrophenyl)piperazino]methyl}phenyl ether - ≥90% , CAS No.477871-07-1

CAS: 477871-07-1 Cat. No.: F937299 Molecular Weight: 373.43 PubChem CID: 3726736

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Purity

≥90%

Names and Identifiers

• Canonical Smiles: C1CN(CCN1CC2=CC=C(C=C2)OCCCF)C3=CC=C(C=C3)[N+](=O)[O-]
• IUPAC Name: 1-[[4-(3-fluoropropoxy)phenyl]methyl]-4-(4-nitrophenyl)piperazine
• InChIKey: IKKMVNBKHOKYQH-UHFFFAOYSA-N
• INCHI: 1S/C20H24FN3O3/c21-10-1-15-27-20-8-2-17(3-9-20)16-22-11-13-23(14-12-22)18-4-6-19(7-5-18)24(25)26/h2-9H,1,10-16H2
• Isomeric SMILES: C1CN(CCN1CC2=CC=C(C=C2)OCCCF)C3=CC=C(C=C3)[N+](=O)[O-]
• PubChem CID: 3726736
• Molecular Weight: 373.43

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Nitrobenzenes Aniline and substituted anilines Benzylamines Dialkylarylamines Nitroaromatic compounds Phenol ethers Phenoxy compounds Phenylmethylamines Aralkylamines N-alkylpiperazines Alkyl aryl ethers Trialkylamines Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Hydrocarbon derivatives Organic oxides Organic salts Organofluorides Alkyl fluorides Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Nitrobenzene - Phenoxy compound - Nitroaromatic compound - Benzylamine - Phenol ether - Phenylmethylamine - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Alkyl aryl ether - Aralkylamine - N-alkylpiperazine - Monocyclic benzene moiety - Benzenoid - C-nitro compound - Organic nitro compound - Tertiary amine - Tertiary aliphatic amine - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Ether - Azacycle - Organic oxoazanium - Alkyl halide - Organic salt - Organonitrogen compound - Organofluoride - Organooxygen compound - Organohalogen compound - Hydrocarbon derivative - Organic nitrogen compound - Alkyl fluoride - Organic oxide - Organic oxygen compound - Amine - Organic cation - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine 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: 373.400 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 373.18 Da
• Monoisotopic Mass: 373.18 Da
• Topological Polar Surface Area: 61.500 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 438.000
• 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