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Home> Hot Product Listed T   > T6327980
1229247-71-5 structure

T6327980

Iupac Name:tert-butyl 4-[(2-bromo-5,5-dimethylcyclohexen-1-yl)methyl]piperazine-1-carboxylate
CAS No.:1229247-71-5
Molecular Weight:387.362
Molecular Formula:C17H13F2N3O3 (isomer)
Names and Identifiers
Synonyms

1-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-[(3-methoxyphenyl)methoxy]propan-2-ol 1-[(4-ethyl-5-phenyl-4h-1,2,4-triazol-3-yl)sulfanyl]-3-[(3-methoxyphenyl)methoxy]propan-2-ol MCULE-4171703749 MOLPORT-009-380-064 Z103135238

Inchi
InChI=1S/C18H31BrN2O2/c1-17(2,3)23-16(22)21-10-8-20(9-11-21)13-14-12-18(4,5)7-6-15(14)19/h6-13H2,1-5H3
InChkey
RTIZUSLYTHVTQK-UHFFFAOYSA-N
Canonical Smiles
CC1(CCC(=C(C1)CN2CCN(CC2)C(=O)OC(C)(C)C)Br)C
Isomers Smiles
CC1(CCC(=C(C1)CN2CCN(CC2)C(=O)OC(C)(C)C)Br)C
Computational chemical data
  • Molecular Weight:387.362g/mol
  • Molecular Formula:C17H13F2N3O3
  • Compound Is Canonicalized:True
  • Exact Mass:386.157
  • Monoisotopic Mass:386.157
  • Complexity:472
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:32.8A^2
  • Heavy Atom Count:23
  • 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: AAADceB7MAAAEAAAAAAAAAAAAAAAAAAAAAAsQAAAAAAAAAAAAAAAHgBAAAABjkTBgAQCCAMABACI AgBAGACAAAAgAAAACAAIACgAQAIAgAAcAAAAhgCIAAMQgAAPAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
 
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