Boxidine , CAS No.10355-14-3

CAS: 10355-14-3 Cat. No.: B1029527 PubChem CID: 31742

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

Canonical Smiles

C1CCN(C1)CCOC2=CC=C(C=C2)C3=CC=C(C=C3)C(F)(F)F

IUPAC Name

1-[2-[4-[4-(trifluoromethyl)phenyl]phenoxy]ethyl]pyrrolidine

InChIKey

FOCUKKUAGZPPCU-UHFFFAOYSA-N

INCHI

1S/C19H20F3NO/c20-19(21,22)17-7-3-15(4-8-17)16-5-9-18(10-6-16)24-14-13-23-11-1-2-12-23/h3-10H,1-2,11-14H2

Isomeric SMILES

C1CCN(C1)CCOC2=CC=C(C=C2)C3=CC=C(C=C3)C(F)(F)F

Alternate CAS

10355-14-3

PubChem CID

31742

MeSH Entry Terms

boxidine;boxidine hydrochloride

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenyls and derivatives
• Alternative Parents: Trifluoromethylbenzenes Phenoxy compounds Phenol ethers Alkyl aryl ethers N-alkylpyrrolidines Trialkylamines Azacyclic compounds Organopnictogen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Biphenyl - Trifluoromethylbenzene - Phenoxy compound - Phenol ether - Alkyl aryl ether - N-alkylpyrrolidine - Pyrrolidine - Tertiary amine - Tertiary aliphatic amine - Ether - Azacycle - Organoheterocyclic compound - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Organic oxygen compound - Amine - Hydrocarbon derivative - Alkyl fluoride - Alkyl halide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
• 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: 335.400 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 335.15 Da
• Monoisotopic Mass: 335.15 Da
• Topological Polar Surface Area: 12.500 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 365.000
• 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