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Home> Hot Product Listed S   > STOCK7S-11302
1198285-40-3 structure

STOCK7S-11302

Iupac Name:1-benzyl-3-(2,2,2-trifluoroacetyl)piperidin-4-one;hydrochloride
CAS No.:1198285-40-3
Molecular Weight:321.724
Molecular Formula:C14H8F4O (isomer)
Names and Identifiers
Synonyms

(2s)-n-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-phenyl-2-(thiomorpholine-4-carbonylamino)propanamide AKOS032411053 BG00791379 MCULE-1391902501 MOLPORT-009-653-301 MOLPORT-030-000-104 ZINC49551649

Inchi
InChI=1S/C14H14F3NO2.ClH/c15-14(16,17)13(20)11-9-18(7-6-12(11)19)8-10-4-2-1-3-5-10;/h1-5,11H,6-9H2;1H
InChkey
YJHAHYKXUFGTBE-UHFFFAOYSA-N
Canonical Smiles
C1CN(CC(C1=O)C(=O)C(F)(F)F)CC2=CC=CC=C2.Cl
Properties
HS Code
2933399090
Computational chemical data
  • Molecular Weight:321.724g/mol
  • Molecular Formula:C14H8F4O
  • Compound Is Canonicalized:True
  • Exact Mass:321.074
  • Monoisotopic Mass:321.074
  • Complexity:375
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:37.4A^2
  • Heavy Atom Count:21
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
  • CACTVS Substructure Key Fingerprint: AAADccByMYAEAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHwAAAAAADQTBmBQwAIMAAACI AqBSAACCAAAgAAAIiAEIBIgIIDqIkRGEIAhggACIiAcYgQAOAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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