3-amino-3-[3-[3-(trifluoromethyl)phenoxy]phenyl]propanoic Acid - ≥95% , CAS No.213192-61-1

CAS: 213192-61-1 Cat. No.: A1023553 Molecular Weight: 325.29 PubChem CID: 2768464

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC(=C1)OC2=CC=CC(=C2)C(F)(F)F)C(CC(=O)O)N
• IUPAC Name: 3-amino-3-[3-[3-(trifluoromethyl)phenoxy]phenyl]propanoic acid
• InChIKey: NVKJHUJOTYZSCP-UHFFFAOYSA-N
• INCHI: 1S/C16H14F3NO3/c17-16(18,19)11-4-2-6-13(8-11)23-12-5-1-3-10(7-12)14(20)9-15(21)22/h1-8,14H,9,20H2,(H,21,22)
• Isomeric SMILES: C1=CC(=CC(=C1)OC2=CC=CC(=C2)C(F)(F)F)C(CC(=O)O)N
• PubChem CID: 2768464
• Molecular Weight: 325.29

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Phenylpropanoic acids Beta amino acids and derivatives Diarylethers Trifluoromethylbenzenes Phenoxy compounds Phenol ethers Aralkylamines Amino acids Monocarboxylic acids and derivatives Carboxylic acids Hydrocarbon derivatives Monoalkylamines Carbonyl compounds Organic oxides Organofluorides Organopnictogen compounds Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylether - Beta amino acid or derivatives - Diaryl ether - 3-phenylpropanoic-acid - Trifluoromethylbenzene - Phenoxy compound - Phenol ether - Aralkylamine - Amino acid or derivatives - Amino acid - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Primary aliphatic amine - Amine - Organopnictogen compound - Alkyl halide - Alkyl fluoride - Carbonyl group - Organic oxygen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Primary amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
• 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: 325.280 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 325.093 Da
• Monoisotopic Mass: 325.093 Da
• Topological Polar Surface Area: 72.600 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 403.000
• 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