4-[(1R,2R)-2-benzyloxy-1-methyl-propoxy]-2-chloro-5-(trifluoromethyl)pyrimidine - ≥97% , CAS No.1223498-50-7

CAS: 1223498-50-7 Cat. No.: C627514 Molecular Weight: 360.76 PubChem CID: 46899468

GRADE & PURITY ≥97%

Synonyms

1223498-50-7 | 4-[(1R,2R)-2-benzyloxy-1-methyl-propoxy]-2-chloro-5-(trifluoromethyl)pyrimidine | 4-(((2R,3R)-3-(Benzyloxy)butan-2-yl)oxy)-2-chloro-5-(trifluoromethyl)pyrimidine | 4-((1R,2R)-2-benzyloxy-1-methylpropoxy)-2-chloro-5-trifluoromethylpyrimidine

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1223498-50-7 | 4-[(1R, 2R)-2-benzyloxy-1-methyl-propoxy]-2-chloro-5-(trifluoromethyl)pyrimidine | 4-(((2R, 3R)-3-(Benzyloxy)butan-2-yl)oxy)-2-chloro-5-(trifluoromethyl)pyrimidine | 4-((1R, 2R)-2-benzyloxy-1-methylpropoxy)-2-chloro-5-trifluoromethylpyrimidine

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C(C)OC1=NC(=NC=C1C(F)(F)F)Cl)OCC2=CC=CC=C2
• IUPAC Name: 2-chloro-4-[(2R,3R)-3-phenylmethoxybutan-2-yl]oxy-5-(trifluoromethyl)pyrimidine
• InChIKey: IEMJDGAUPKXAFK-GHMZBOCLSA-N
• INCHI: 1S/C16H16ClF3N2O2/c1-10(23-9-12-6-4-3-5-7-12)11(2)24-14-13(16(18,19)20)8-21-15(17)22-14/h3-8,10-11H,9H2,1-2H3/t10-,11-/m1/s1
• Isomeric SMILES: C[C@H]([C@@H](C)OC1=NC(=NC=C1C(F)(F)F)Cl)OCC2=CC=CC=C2
• PubChem CID: 46899468
• Molecular Weight: 360.76

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzylethers
• Alternative Parents: Alkyl aryl ethers 2-halopyrimidines Aryl chlorides Heteroaromatic compounds Dialkyl ethers Azacyclic compounds Organonitrogen compounds Organofluorides Organochlorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzylether - Alkyl aryl ether - 2-halopyrimidine - Halopyrimidine - Aryl chloride - Aryl halide - Pyrimidine - Heteroaromatic compound - Azacycle - Dialkyl ether - Ether - Organoheterocyclic compound - Organohalogen compound - Alkyl halide - Alkyl fluoride - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organochloride - Organofluoride - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene).
• 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: 360.760 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 360.085 Da
• Monoisotopic Mass: 360.085 Da
• Topological Polar Surface Area: 44.200 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 381.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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