4-(Isopropylamino)-3-nitrobenzotrifluoride - ≥98% , CAS No.175277-90-4

CAS: 175277-90-4 Cat. No.: I182133 Molecular Weight: 248.2 EC Number: 671-266-9

GRADE & PURITY ≥98%

Synonyms

Benzenamine,N-(1-methylethyl)-2-nitro-4-(trifluoromethyl)- | N-(1-Methylethyl)-2-nitro-4-(trifluoromethyl)benzenamine | MixCom1_000141 | N-Isopropyl-2-Nitro-4-(Trifluoromethyl)Aniline | 2-nitro-n-(propan-2-yl)-4-(trifluoromethyl)aniline | DTXSID10379456 |

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Benzenamine, N-(1-methylethyl)-2-nitro-4-(trifluoromethyl)- | N-(1-Methylethyl)-2-nitro-4-(trifluoromethyl)benzenamine | MixCom1_000141 | N-Isopropyl-2-Nitro-4-(Trifluoromethyl)Aniline | 2-nitro-n-(propan-2-yl)-4-(trifluoromethyl)aniline | DTXSID10379456 |

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C)NC1=C(C=C(C=C1)C(F)(F)F)[N+](=O)[O-]
• IUPAC Name: 2-nitro-N-propan-2-yl-4-(trifluoromethyl)aniline
• InChIKey: KUROZHKSHLAXMC-UHFFFAOYSA-N
• INCHI: 1S/C10H11F3N2O2/c1-6(2)14-8-4-3-7(10(11,12)13)5-9(8)15(16)17/h3-6,14H,1-2H3
• Isomeric SMILES: CC(C)NC1=C(C=C(C=C1)C(F)(F)F)[N+](=O)[O-]
• Molecular Weight: 248.2
• Reaxy-Rn: 14125351
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14125351&ln=

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 Nitrobenzenes Nitroaromatic compounds Aniline and substituted anilines Secondary alkylarylamines Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organofluorides Organic zwitterions Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylisopropylamine - Trifluoromethylbenzene - Nitrobenzene - Nitroaromatic compound - Aniline or substituted anilines - Secondary aliphatic/aromatic amine - Monocyclic benzene moiety - Benzenoid - C-nitro compound - Organic nitro compound - Organic oxoazanium - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Secondary amine - Alkyl fluoride - Organic zwitterion - Organofluoride - Hydrocarbon derivative - Organohalogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Alkyl halide - 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: 248.200 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 248.077 Da
• Monoisotopic Mass: 248.077 Da
• Topological Polar Surface Area: 57.900 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 276.000
• 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