1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-pyrimidine-2,4-dione - ≥97% , CAS No.830346-47-9

CAS: 830346-47-9 Cat. No.: M634618 Molecular Weight: 302.22 EC Number: 846-077-1 PubChem CID: 22037866

GRADE & PURITY ≥97%

Synonyms

T74U83WSC9 | 1-(2-fluoro-6-trifluoromethyl-benzyl)-6-methyl-1H-pyrimidine-2,4-dione | 1-(2-fluoro-6-trifluoromethylbenzyl)-6-methyl-1h-pyrimidine-2,4-dione | UNII-T74U83WSC9 | 2,4(1H,3H)-Pyrimidinedione, 1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-me

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

T74U83WSC9 | 1-(2-fluoro-6-trifluoromethyl-benzyl)-6-methyl-1H-pyrimidine-2, 4-dione | 1-(2-fluoro-6-trifluoromethylbenzyl)-6-methyl-1h-pyrimidine-2, 4-dione | UNII-T74U83WSC9 | 2, 4(1H, 3H)-Pyrimidinedione, 1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-me

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1=CC(=O)NC(=O)N1CC2=C(C=CC=C2F)C(F)(F)F
• IUPAC Name: 1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione
• InChIKey: IJRKKZXPXBTHER-UHFFFAOYSA-N
• INCHI: 1S/C13H10F4N2O2/c1-7-5-11(20)18-12(21)19(7)6-8-9(13(15,16)17)3-2-4-10(8)14/h2-5H,6H2,1H3,(H,18,20,21)
• Isomeric SMILES: CC1=CC(=O)NC(=O)N1CC2=C(C=CC=C2F)C(F)(F)F
• Alternate CAS: 830346-47-9
• PubChem CID: 22037866
• Molecular Weight: 302.22

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Pyrimidones Fluorobenzenes Hydropyrimidines Aryl fluorides Vinylogous amides Heteroaromatic compounds Ureas Lactams Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Trifluoromethylbenzene - Fluorobenzene - Halobenzene - Pyrimidone - Aryl fluoride - Aryl halide - Hydropyrimidine - Pyrimidine - Heteroaromatic compound - Vinylogous amide - Lactam - Urea - Azacycle - Organoheterocyclic compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
• 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: 302.220 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 302.068 Da
• Monoisotopic Mass: 302.068 Da
• Topological Polar Surface Area: 49.400 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 475.000
• 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