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Home> Hot Product Listed T   > T6754854
1187385-58-5 structure

T6754854

Iupac Name:(4-bromo-2-chlorophenyl)-piperidin-1-ylmethanone
CAS No.:1187385-58-5
Molecular Weight:302.596
Molecular Formula:C20H18N4O3S (isomer)
Names and Identifiers
Synonyms

2-{[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]amino}-n-(3-methyl-1,2-oxazol-5-yl)acetamide MCULE-3024331493 MOLPORT-009-088-940 Z739494898 ZINC55849706

Inchi
InChI=1S/C12H13BrClNO/c13-9-4-5-10(11(14)8-9)12(16)15-6-2-1-3-7-15/h4-5,8H,1-3,6-7H2
InChkey
WGYAAUGIZMSWNE-UHFFFAOYSA-N
Canonical Smiles
C1CCN(CC1)C(=O)C2=C(C=C(C=C2)Br)Cl
Properties
HS Code
2933399090
Computational chemical data
  • Molecular Weight:302.596g/mol
  • Molecular Formula:C20H18N4O3S
  • Compound Is Canonicalized:True
  • Exact Mass:300.987
  • Monoisotopic Mass:300.987
  • Complexity:255
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:20.3A^2
  • Heavy Atom Count:16
  • 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
  • CACTVS Substructure Key Fingerprint: AAADccByIAAEEAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgJAAAABrALBmCQwAIMAAACI AiFSEACCAAAkBQQIiAEIBugIIDKBlxGEIQhghgCIj5cYiACOAgAAAABBAAAEAAAAAIIAAAAAAAAA AA==
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