Benzeneethanamine, alpha,alpha-dimethyl-4-(trifluoromethyl)-, hydrochloride , CAS No.1081-78-3

CAS: 1081-78-3 Cat. No.: B1305854 Molecular Weight: 253.69 EC Number: 175-334-4 PubChem CID: 120993

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC(C)(CC1=CC=C(C=C1)C(F)(F)F)N.Cl
• IUPAC Name: 2-methyl-1-[4-(trifluoromethyl)phenyl]propan-2-amine;hydrochloride
• InChIKey: WLRUMJVHROEIQD-UHFFFAOYSA-N
• INCHI: 1S/C11H14F3N.ClH/c1-10(2,15)7-8-3-5-9(6-4-8)11(12,13)14;/h3-6H,7,15H2,1-2H3;1H
• Isomeric SMILES: CC(C)(CC1=CC=C(C=C1)C(F)(F)F)N.Cl
• PubChem CID: 120993
• Molecular Weight: 253.69

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Amphetamines and derivatives
• Alternative Parents: Trifluoromethylbenzenes Phenylpropanes Aralkylamines Organopnictogen compounds Organofluorides Monoalkylamines Hydrochlorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Trifluoromethylbenzene - Amphetamine or derivatives - Phenylpropane - Aralkylamine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Hydrochloride - Primary amine - Organonitrogen compound - Organofluoride - Organohalogen compound - Primary aliphatic amine - Amine - Alkyl halide - Alkyl fluoride - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine.
• 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: 253.690 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 253.085 Da
• Monoisotopic Mass: 253.085 Da
• Topological Polar Surface Area: 26.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 202.000
• 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: 2

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