2-bromo-1-[3-morpholin-4-yl-5-(pentafluoro-λ6-sulfanyl)phenyl]ethanone

C12H13BrF5NO2S — CID 58136912

IUPAC2-bromo-1-[3-morpholin-4-yl-5-(pentafluoro-λ6-sulfanyl)phenyl]ethanone
SMILESO=C(CBr)c1cc(N2CCOCC2)cc(S(F)(F)(F)(F)F)c1
InChIInChI=1S/C12H13BrF5NO2S/c13-8-12(20)9-5-10(19-1-3-21-4-2-19)7-11(6-9)22(14,15,16,17)18/h5-7H,1-4,8H2
InChIKeyZSOIVIXQIUBBCC-UHFFFAOYSA-N
MW410.20 g/mol
LogP4.76
Rot. Bonds4

About 2-bromo-1-[3-morpholin-4-yl-5-(pentafluoro-λ6-sulfanyl)phenyl]ethanone

2-bromo-1-[3-morpholin-4-yl-5-(pentafluoro-λ6-sulfanyl)phenyl]ethanone (PubChem CID 58136912) has the molecular formula C12H13BrF5NO2S and a molecular weight of 410.20 g/mol. Its IUPAC name is 2-bromo-1-[3-morpholin-4-yl-5-(pentafluoro-λ6-sulfanyl)phenyl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[3-morpholin-4-yl-5-(pentafluoro-λ6-sulfanyl)phenyl]ethanone
PubChem CID58136912
Molecular FormulaC12H13BrF5NO2S
Molecular Weight410.20 g/mol
Exact Mass408.98
IUPAC Name2-bromo-1-[3-morpholin-4-yl-5-(pentafluoro-λ6-sulfanyl)phenyl]ethanone
SMILESO=C(CBr)c1cc(N2CCOCC2)cc(S(F)(F)(F)(F)F)c1
InChIInChI=1S/C12H13BrF5NO2S/c13-8-12(20)9-5-10(19-1-3-21-4-2-19)7-11(6-9)22(14,15,16,17)18/h5-7H,1-4,8H2
InChIKeyZSOIVIXQIUBBCC-UHFFFAOYSA-N
XLogP4.76
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.20
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[3-morpholin-4-yl-5-(pentafluoro-λ6-sulfanyl)phenyl]ethanone?
The IUPAC name of 2-bromo-1-[3-morpholin-4-yl-5-(pentafluoro-λ6-sulfanyl)phenyl]ethanone (CID 58136912) is 2-bromo-1-[3-morpholin-4-yl-5-(pentafluoro-λ6-sulfanyl)phenyl]ethanone.
What is the SMILES notation for 2-bromo-1-[3-morpholin-4-yl-5-(pentafluoro-λ6-sulfanyl)phenyl]ethanone?
The canonical SMILES for 2-bromo-1-[3-morpholin-4-yl-5-(pentafluoro-λ6-sulfanyl)phenyl]ethanone is O=C(CBr)c1cc(N2CCOCC2)cc(S(F)(F)(F)(F)F)c1.
What is the InChIKey of 2-bromo-1-[3-morpholin-4-yl-5-(pentafluoro-λ6-sulfanyl)phenyl]ethanone?
The InChIKey is ZSOIVIXQIUBBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF5NO2S/c13-8-12(20)9-5-10(19-1-3-21-4-2-19)7-11(6-9)22(14,15,16,17)18/h5-7H,1-4,8H2.
What are the key properties of 2-bromo-1-[3-morpholin-4-yl-5-(pentafluoro-λ6-sulfanyl)phenyl]ethanone?
2-bromo-1-[3-morpholin-4-yl-5-(pentafluoro-λ6-sulfanyl)phenyl]ethanone has a molecular weight of 410.20 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[3-morpholin-4-yl-5-(pentafluoro-λ6-sulfanyl)phenyl]ethanone is sourced from PubChem (CID 58136912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).