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3-Ethyl-6-(2-methylpropyl)-2,5-piperazinedione structure
3-Ethyl-6-(2-methylpropyl)-2,5-piperazinedione structure

3-Ethyl-6-(2-methylpropyl)-2,5-piperazinedione

Iupac Name:2-chloro-4-methyl-5-(trifluoromethyl)pyridine
CAS No.:780802-36-0
Molecular Weight:195.569
1. Names and Identifiers
1.1 Name
3-Ethyl-6-(2-methylpropyl)-2,5-piperazinedione
1.2 Synonyms

3-ethyl-6-(2-methylpropyl)piperazine-2,5-dione DTXSID80343245

1.3 CAS No.
780802-36-0
1.4 CID
33726702
1.5 Molecular Formula
C9H11BRN2S (isomer)
1.6 Inchi
InChI=1S/C7H5ClF3N/c1-4-2-6(8)12-3-5(4)7(9,10)11/h2-3H,1H3
1.7 InChkey
VXQQNFYIASWQGE-UHFFFAOYSA-N
1.8 Canonical Smiles
CC1=CC(=NC=C1C(F)(F)F)Cl
1.9 Isomers Smiles
CC1=CC(=NC=C1C(F)(F)F)Cl
2. Computational chemical data
  • Molecular Weight:195.569g/mol
  • Molecular Formula:C9H11BRN2S
  • Compound Is Canonicalized:True
  • XLogP3-AA:3.1
  • Exact Mass:195.0062613
  • Monoisotopic Mass:195.0062613
  • Complexity:159
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:12.9
  • Heavy Atom Count:12
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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2-Chloro-4-methyl-5-(trifluoromethyl)pyridine
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2-chloro-4-methyl-5-(trifluoromethyl)pyridine
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2-Chloro-4-methyl-5-(trifluoromethyl)pyridine
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2-Chloro-4-methyl-5-(trifluoromethyl)pyridine
  • Purity:99%Packing: 200kg/bag FOB
  • Price:  
  • Time: 2019/04/01
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