2-{1-[2-(2-Chloro-6-fluorophenyl)ethyl]-2-piperazinyl}ethanol , CAS No.1233642-05-1

CAS: 1233642-05-1 Cat. No.: C983038 Molecular Weight: 286.770

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CN(C(CN1)CCO)CCC2=C(C=CC=C2Cl)F
• IUPAC Name: 2-[1-[2-(2-chloro-6-fluorophenyl)ethyl]piperazin-2-yl]ethanol
• InChIKey: MMEUVVAXXZVWNA-UHFFFAOYSA-N
• INCHI: 1S/C14H20ClFN2O/c15-13-2-1-3-14(16)12(13)4-7-18-8-6-17-10-11(18)5-9-19/h1-3,11,17,19H,4-10H2
• Molecular Weight: 286.770

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenethylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenethylamines
• Alternative Parents: N-alkylpiperazines Fluorobenzenes Chlorobenzenes Aralkylamines Aryl fluorides Aryl chlorides 1,3-aminoalcohols Trialkylamines Dialkylamines Azacyclic compounds Primary alcohols Organofluorides Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenethylamine - Aralkylamine - Chlorobenzene - N-alkylpiperazine - Fluorobenzene - Halobenzene - Aryl chloride - Aryl fluoride - Aryl halide - 1,4-diazinane - Piperazine - 1,3-aminoalcohol - Tertiary aliphatic amine - Tertiary amine - Secondary amine - Secondary aliphatic amine - Organoheterocyclic compound - Azacycle - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Alcohol - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Amine - Organooxygen compound - Primary alcohol - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenethylamines. These are compounds containing a phenethylamine moiety, which consists of a phenyl group substituted at the second position by an ethan-1-amine.
• 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: 286.770 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 286.125 Da
• Monoisotopic Mass: 286.125 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 270.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1