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T6539682 structure
T6539682 structure

T6539682

Iupac Name:1-bromo-4-(difluoromethoxy)-2-fluorobenzene
CAS No.: 1242258-38-3
Molecular Weight:241.007
Modify Date.: 2021-12-22 22:50
1. Names and Identifiers
1.1 Name
T6539682
1.2 Synonyms

1-(furan-3-carbonyl)-n-(5-methyl-1,2-oxazol-3-yl)piperidine-3-carboxamide MCULE-2444641936 MOLPORT-009-176-833 Z332770866

1.3 CAS No.
1242258-38-3
1.4 CID
65203213
1.5 Molecular Formula
C20H20N4O2S (isomer)
1.6 Inchi
InChI=1S/C7H4BrF3O/c8-5-2-1-4(3-6(5)9)12-7(10)11/h1-3,7H
1.7 InChkey
QWUYTYZPBMAYKP-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=CC(=C(C=C1OC(F)F)F)Br
1.9 Isomers Smiles
C1=CC(=C(C=C1OC(F)F)F)Br
2. Computational chemical data
  • Molecular Weight: 241.007g/mol
  • Molecular Formula: C20H20N4O2S
  • Compound Is Canonicalized: True
  • XLogP3-AA: 3.6
  • Exact Mass: 239.93976
  • Monoisotopic Mass: 239.93976
  • Complexity: 145
  • Rotatable Bond Count: 2
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 4
  • Topological Polar Surface Area: 9.2
  • Heavy Atom Count: 12
  • 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: AAADcYBgIYAAEAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGwBAAAABqASAkBowBoAABACAACBCAAACCAAgIAQIiAAGCKgMJiKEMRqAMCAkwBEIqheAQAAAABAAAAAAAAAAIAAAAAAAAAAAAAAAAA==