N1-Isopropyl-4-(trifluoromethyl)benzene-1,2-diamine - ≥97% , CAS No.175277-91-5

CAS: 175277-91-5 Cat. No.: A698876 Molecular Weight: 218.22 EC Number: 671-580-6 PubChem CID: 735814

GRADE & PURITY ≥97%

Synonyms

3-Amino-4-(isopropylamino)benzotrifluoride | 3-Amino-4-isopropylaminobenzotrifluoride

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

3-Amino-4-(isopropylamino)benzotrifluoride | 3-Amino-4-isopropylaminobenzotrifluoride

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)NC1=C(C=C(C=C1)C(F)(F)F)N
• IUPAC Name: 1-N-propan-2-yl-4-(trifluoromethyl)benzene-1,2-diamine
• InChIKey: ZNVHJHXDEMIHDL-UHFFFAOYSA-N
• INCHI: 1S/C10H13F3N2/c1-6(2)15-9-4-3-7(5-8(9)14)10(11,12)13/h3-6,15H,14H2,1-2H3
• Isomeric SMILES: CC(C)NC1=C(C=C(C=C1)C(F)(F)F)N
• PubChem CID: 735814
• Molecular Weight: 218.22

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 Primary amines Organopnictogen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylisopropylamine - Trifluoromethylbenzene - Aniline or substituted anilines - Secondary aliphatic/aromatic amine - Benzenoid - Monocyclic benzene moiety - Secondary amine - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - 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

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 63-65°
• Molecular Weight: 218.220 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 218.103 Da
• Monoisotopic Mass: 218.103 Da
• Topological Polar Surface Area: 38.100 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 203.000
• 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