Florifenine - ≥95% , CAS No.83863-79-0

CAS: 83863-79-0 Cat. No.: F1045729 Molecular Weight: 429.43 PubChem CID: 216222

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CCN(C1)CCOC(=O)C2=CC=CC=C2NC3=C4C=CC(=CC4=NC=C3)C(F)(F)F
• IUPAC Name: 2-pyrrolidin-1-ylethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate
• InChIKey: DQOYUDHAZMAVLD-UHFFFAOYSA-N
• INCHI: 1S/C23H22F3N3O2/c24-23(25,26)16-7-8-17-20(9-10-27-21(17)15-16)28-19-6-2-1-5-18(19)22(30)31-14-13-29-11-3-4-12-29/h1-2,5-10,15H,3-4,11-14H2,(H,27,28)
• Isomeric SMILES: C1CCN(C1)CCOC(=O)C2=CC=CC=C2NC3=C4C=CC(=CC4=NC=C3)C(F)(F)F
• PubChem CID: 216222
• Molecular Weight: 429.43

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives
      • Subclass Aminoquinolines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Aminoquinolines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: 4-aminoquinolines
• Alternative Parents: Aminobenzoic acids and derivatives Benzoic acid esters Aniline and substituted anilines Benzoyl derivatives Aminopyridines and derivatives N-alkylpyrrolidines Vinylogous amides Heteroaromatic compounds Trialkylamines Amino acids and derivatives Carboxylic acid esters Secondary amines Monocarboxylic acids and derivatives Azacyclic compounds Hydrocarbon derivatives Organic oxides Organofluorides Organooxygen compounds Organopnictogen compounds Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-aminoquinoline - Aminobenzoic acid or derivatives - Benzoate ester - Benzoic acid or derivatives - Benzoyl - Aniline or substituted anilines - Aminopyridine - Monocyclic benzene moiety - Pyridine - N-alkylpyrrolidine - Benzenoid - Heteroaromatic compound - Pyrrolidine - Vinylogous amide - Tertiary aliphatic amine - Tertiary amine - Amino acid or derivatives - Carboxylic acid ester - Secondary amine - Azacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Amine - Organohalogen compound - Organofluoride - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Alkyl halide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 4-aminoquinolines. These are organic compounds containing an amino group attached to the 4-position of a quinoline ring system.
• 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: 429.400 g/mol
• XLogP3: 5.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 429.166 Da
• Monoisotopic Mass: 429.166 Da
• Topological Polar Surface Area: 54.500 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 597.000
• 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