4-Bromo-2-(4-methylpiperazinomethyl)-1-fluorobenzene , CAS No.1355247-95-8

CAS: 1355247-95-8 Cat. No.: B1018667 PubChem CID: 70699685

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CN1CCN(CC1)CC2=C(C=CC(=C2)Br)F
• IUPAC Name: 1-[(5-bromo-2-fluorophenyl)methyl]-4-methylpiperazine
• InChIKey: LZGKNZVKWVYDEE-UHFFFAOYSA-N
• INCHI: 1S/C12H16BrFN2/c1-15-4-6-16(7-5-15)9-10-8-11(13)2-3-12(10)14/h2-3,8H,4-7,9H2,1H3
• Isomeric SMILES: CN1CCN(CC1)CC2=C(C=CC(=C2)Br)F
• Alternate CAS: 1355247-95-8
• PubChem CID: 70699685

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmethylamines
• Alternative Parents: Benzylamines N-methylpiperazines Fluorobenzenes Bromobenzenes Aralkylamines Aryl fluorides Aryl bromides Trialkylamines Azacyclic compounds Organofluorides Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzylamine - Phenylmethylamine - Bromobenzene - Fluorobenzene - Halobenzene - N-methylpiperazine - N-alkylpiperazine - Aralkylamine - Piperazine - Aryl halide - Aryl fluoride - Aryl bromide - 1,4-diazinane - Tertiary amine - Tertiary aliphatic amine - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Amine - Organohalogen compound - Organobromide - Organofluoride - Organonitrogen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.
• 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: 287.170 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 286.048 Da
• Monoisotopic Mass: 286.048 Da
• Topological Polar Surface Area: 6.500 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 219.000
• 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