CID 86280160 , CAS No.1624261-41-1

CAS: 1624261-41-1 Cat. No.: C948595 Formula: C₁₂H₁₄F₃NO₄ Peso molecolare: 293.240

Storage

Room temperature

Specifications

Condizioni di conservazione di stoccaggio

Room temperature

Nomi e identificatori

• Sorrisi canonici: CNCCC1=CC(=CC=C1)C(=O)O.C(=O)(C(F)(F)F)O
• IUPAC Name: 3-[2-(methylamino)ethyl]benzoic acid;2,2,2-trifluoroacetic acid
• InChIKey: SEBWWVHWQXEXJA-UHFFFAOYSA-N
• INCHI: 1S/C10H13NO2.C2HF3O2/c1-11-6-5-8-3-2-4-9(7-8)10(12)13;3-2(4,5)1(6)7/h2-4,7,11H,5-6H2,1H3,(H,12,13);(H,6,7)
• Peso molecolare: 293.240

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Phenethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenethylamines
• Alternative Parents: Benzoic acids Benzoyl derivatives Aralkylamines Alpha-halocarboxylic acids Amino acids Monocarboxylic acids and derivatives Dialkylamines Carboxylic acids Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Not available
• Substituents: Benzoic acid or derivatives - Benzoic acid - Phenethylamine - Benzoyl - Aralkylamine - Alpha-halocarboxylic acid - Alpha-halocarboxylic acid or derivatives - Amino acid or derivatives - Amino acid - Secondary amine - Carboxylic acid derivative - Carboxylic acid - Secondary aliphatic amine - Monocarboxylic acid or derivatives - Organic nitrogen compound - Alkyl halide - Carbonyl group - Organooxygen compound - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Amine - Organohalogen compound - Organofluoride - Organonitrogen compound - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as phenethylamines. These are compounds containing a phenethylamine moiety, which consists of a phenyl group substituted at the second position by an ethan-1-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

Proprietà chimiche e fisiche

• Peso molecolare: 293.240 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 293.087 Da
• Monoisotopic Mass: 293.087 Da
• Topological Polar Surface Area: 86.600 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 254.000
• 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

XLogP3