4-Bromo-N-isopropyl-3-(trifluoromethyl)aniline - ≥97% , CAS No.1152870-19-3

CAS: 1152870-19-3 Cat. No.: B958456 Molecular Weight: 282.1 PubChem CID: 43228566

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)NC1=CC(=C(C=C1)Br)C(F)(F)F
• IUPAC Name: 4-bromo-N-propan-2-yl-3-(trifluoromethyl)aniline
• InChIKey: MPXVOQUZHKHZDV-UHFFFAOYSA-N
• INCHI: 1S/C10H11BrF3N/c1-6(2)15-7-3-4-9(11)8(5-7)10(12,13)14/h3-6,15H,1-2H3
• Isomeric SMILES: CC(C)NC1=CC(=C(C=C1)Br)C(F)(F)F
• PubChem CID: 43228566
• Molecular Weight: 282.1

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Amines
        • Level5 Aralkylamines
          • Level6 Phenylalkylamines
            • Level7 Phenylisopropylamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Aralkylamines - Phenylalkylamines
• Direct Parent: Phenylisopropylamines
• Alternative Parents: Trifluoromethylbenzenes Aniline and substituted anilines Secondary alkylarylamines Bromobenzenes Aryl bromides Organofluorides Organobromides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylisopropylamine - Trifluoromethylbenzene - Aniline or substituted anilines - Bromobenzene - Halobenzene - Secondary aliphatic/aromatic amine - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Secondary amine - Alkyl fluoride - Hydrocarbon derivative - Alkyl halide - Organohalogen compound - Organobromide - Organofluoride - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylisopropylamines. These are organic aromatic compounds containing a 1-phenylpropan-2-amine moiety.
• 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: 282.100 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 281.003 Da
• Monoisotopic Mass: 281.003 Da
• Topological Polar Surface Area: 12.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 205.000
• 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