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Home> Encyclopedia > Hot Product Listed 2   > 2(5H)-Furanone,3-bromo-5-[(hexahydro-1H-azepin-1-yl)methyl]-4,5-dimethyl-
518058-84-9 structure

2(5H)-Furanone,3-bromo-5-[(hexahydro-1H-azepin-1-yl)methyl]-4,5-dimethyl-

Iupac Name:5-fluoro-N-[(3-hydroxyphenyl)methyl]-1H-indole-2-carboxamide
CAS No.:518058-84-9
EINECS(EC#): 211-867-1
Molecular Weight:284.29
Molecular Formula:C8H8F3N3O4S2 (isomer)
Names and Identifiers
Synonyms

2(5H)-FURANONE, 3-BROMO-5-((HEXAHYDRO-1H-AZEPIN-1-YL)METHYL)-4,5-DIMET HYL-

Inchi
InChI=1S/C16H13FN2O2/c17-12-4-5-14-11(7-12)8-15(19-14)16(21)18-9-10-2-1-3-13(20)6-10/h1-8,19-20H,9H2,(H,18,21)
InChkey
TUIHIKXCMCXXJG-UHFFFAOYSA-N
Canonical Smiles
C1=CC(=CC(=C1)O)CNC(=O)C2=CC3=C(N2)C=CC(=C3)F
Properties
Density
1.177
Boiling Point
418.9°Cat760mmHg
Flash Point
302°C
Computational chemical data
  • Molecular Weight:284.29g/mol
  • Molecular Formula:C8H8F3N3O4S2
  • Compound Is Canonicalized:True
  • Exact Mass:284.096
  • Monoisotopic Mass:284.096
  • Complexity:379
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:65.1A^2
  • Heavy Atom Count:21
  • 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: AAADccB7MQAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHwAQCAAADAzBngwwxvLJkgCo AyVyVACCgCAnIiAImaG+bNgIZvLClbOUcQhk1hHI2Ye4yZCeAAABAAACAAAAAAIAAAQAAAAAAAAA AA==
 
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