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Home> Hot Product Listed T   > T6821692
1956386-37-0 structure

T6821692

Iupac Name:3-(2,3-dichlorophenyl)pyrrolidine;hydrochloride
CAS No.:1956386-37-0
Molecular Weight:252.563g/mol
Molecular Formula:C23H20F2N4O4S (isomer)
Names and Identifiers
Synonyms

1-[4-(2-oxopyrrolidin-1-yl)phenyl]-3-{2-[(trifluoromethyl)sulfanyl]ethyl}urea MCULE-3226025231 MOLPORT-009-560-953 Z594667696 ZINC47378919

Inchi
InChI=1S/C10H11Cl2N.ClH/c11-9-3-1-2-8(10(9)12)7-4-5-13-6-7;/h1-3,7,13H,4-6H2;1H
InChkey
PSKGQFUQOPRQRU-UHFFFAOYSA-N
Canonical Smiles
C1CNCC1C2=C(C(=CC=C2)Cl)Cl.Cl
Computational chemical data
  • Molecular Weight:252.563g/molg/mol
  • Molecular Formula:C23H20F2N4O4S
  • Compound Is Canonicalized:True
  • Exact Mass:251.004
  • Monoisotopic Mass:251.004
  • Complexity:174
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:12A^2
  • Heavy Atom Count:14
  • 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: AAADccByAAAGAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABAAAAHAIQAAAADQLBGCQwAILAAACA AiBCAAACAAAgBQAIisAIAogIICKBkxGEIAAgkACIiAcQgMAOgAAAIAABAAQAAABAAAIACAAAAAAA AA==
 
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