1-(Boc-amino)-3-bromo-1-(4-fluorophenyl)propane , CAS No.924817-75-4

CAS: 924817-75-4 Cat. No.: B1043119 Molecular Weight: 332.21 PubChem CID: 24730287

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)NC(CCBr)C1=CC=C(C=C1)F
• IUPAC Name: tert-butyl N-[3-bromo-1-(4-fluorophenyl)propyl]carbamate
• InChIKey: RBZPTCMSIPNDPT-UHFFFAOYSA-N
• INCHI: 1S/C14H19BrFNO2/c1-14(2,3)19-13(18)17-12(8-9-15)10-4-6-11(16)7-5-10/h4-7,12H,8-9H2,1-3H3,(H,17,18)
• Isomeric SMILES: CC(C)(C)OC(=O)NC(CCBr)C1=CC=C(C=C1)F
• PubChem CID: 24730287
• Molecular Weight: 332.21

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Fluorobenzenes
• Alternative Parents: Aryl fluorides Carbamate esters Organonitrogen compounds Organofluorides Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl bromides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Fluorobenzene - Aryl fluoride - Aryl halide - Carbamic acid ester - Alkyl bromide - Organooxygen compound - Organonitrogen compound - Organofluoride - Organobromide - Organohalogen compound - Organic oxide - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as fluorobenzenes. These are compounds containing one or more fluorine atoms attached to a benzene ring.
• 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: 332.210 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 331.058 Da
• Monoisotopic Mass: 331.058 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 286.000
• 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