Tert-butyl 2-(aminomethyl)-3-(4-(trifluoromethyl)phenyl)propanoate - ≥95% , CAS No.925889-77-6

CAS: 925889-77-6 Cat. No.: T1018609 PubChem CID: 44890957

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)C(CC1=CC=C(C=C1)C(F)(F)F)CN
• IUPAC Name: tert-butyl 2-(aminomethyl)-3-[4-(trifluoromethyl)phenyl]propanoate
• InChIKey: IIMCXALOJHOOLR-UHFFFAOYSA-N
• INCHI: 1S/C15H20F3NO2/c1-14(2,3)21-13(20)11(9-19)8-10-4-6-12(7-5-10)15(16,17)18/h4-7,11H,8-9,19H2,1-3H3
• Isomeric SMILES: CC(C)(C)OC(=O)C(CC1=CC=C(C=C1)C(F)(F)F)CN
• Alternate CAS: 925889-77-6
• PubChem CID: 44890957

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Beta amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Beta amino acids and derivatives
• Alternative Parents: Trifluoromethylbenzenes Fatty acid esters Aralkylamines Carboxylic acid esters Monocarboxylic acids and derivatives Organofluorides Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Beta amino acid or derivatives - Trifluoromethylbenzene - Fatty acid ester - Aralkylamine - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Carboxylic acid ester - Monocarboxylic acid or derivatives - Alkyl fluoride - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Primary amine - Primary aliphatic amine - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Amine - Alkyl halide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.
• 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: 303.320 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 303.145 Da
• Monoisotopic Mass: 303.145 Da
• Topological Polar Surface Area: 52.300 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 342.000
• 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