1-(3，5-Bis(trifluoromethyl)phenyl)-2，5-dimethyl-1H-pyrrole - ≥97% , CAS No.175205-51-3

CAS: 175205-51-3 Cat. No.: P699655 Molecular Weight: 307.24 PubChem CID: 1800795

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1=CC=C(N1C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)C
• IUPAC Name: 1-[3,5-bis(trifluoromethyl)phenyl]-2,5-dimethylpyrrole
• InChIKey: KUDHKDYSHKOCTC-UHFFFAOYSA-N
• INCHI: 1S/C14H11F6N/c1-8-3-4-9(2)21(8)12-6-10(13(15,16)17)5-11(7-12)14(18,19)20/h3-7H,1-2H3
• Isomeric SMILES: CC1=CC=C(N1C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)C
• PubChem CID: 1800795
• Molecular Weight: 307.24

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrroles
      • Subclass Substituted pyrroles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrroles
• Subclass: Substituted pyrroles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrroles
• Alternative Parents: Trifluoromethylbenzenes Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylpyrrole - Trifluoromethylbenzene - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrroles. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrole ring through a CC or CN 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

• Boil Point(°C): 78-80/0.1mm
• Molecular Weight: 307.230 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 307.08 Da
• Monoisotopic Mass: 307.08 Da
• Topological Polar Surface Area: 4.900 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 331.000
• 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