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Home> Hot Product Listed A   > Acetic acid, trifluoro-, 1-[(dimethylamino)thioxomethyl]cyclohexyl ester
1179361-76-2 structure

Acetic acid, trifluoro-, 1-[(dimethylamino)thioxomethyl]cyclohexyl ester

Iupac Name:benzyl N-(1-aminobutan-2-yl)carbamate;hydrochloride
CAS No.:1179361-76-2
Molecular Weight:258.746
Molecular Formula:C28H26CLN5O2 (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1S/C12H18N2O2.ClH/c1-2-11(8-13)14-12(15)16-9-10-6-4-3-5-7-10;/h3-7,11H,2,8-9,13H2,1H3,(H,14,15);1H
InChkey
PBPSHGQKMAMCHU-UHFFFAOYSA-N
Canonical Smiles
CCC(CN)NC(=O)OCC1=CC=CC=C1.Cl
Computational chemical data
  • Molecular Weight:258.746g/mol
  • Molecular Formula:C28H26CLN5O2
  • Compound Is Canonicalized:True
  • Exact Mass:258.114
  • Monoisotopic Mass:258.114
  • Complexity:203
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:64.4A^2
  • Heavy Atom Count:17
  • 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: AAADceBzMAAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQAAAADCjhmAYyCILABACI AiBCGAACAAAgAAAIiIAICIkIZiKAsRicMAAk1gEIqAeAwCAOAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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