7-bromo-1-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]heptan-1-one

C14H15BrFNO2S — CID 163493197

IUPAC7-bromo-1-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]heptan-1-one
SMILESO=C(CCCCCCBr)c1cc(-c2ccc(F)s2)on1
InChIInChI=1S/C14H15BrFNO2S/c15-8-4-2-1-3-5-11(18)10-9-12(19-17-10)13-6-7-14(16)20-13/h6-7,9H,1-5,8H2
InChIKeyUXIXRWORVKFYOH-UHFFFAOYSA-N
MW360.25 g/mol
LogP5.07
Rot. Bonds8

About 7-bromo-1-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]heptan-1-one

7-bromo-1-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]heptan-1-one (PubChem CID 163493197) has the molecular formula C14H15BrFNO2S and a molecular weight of 360.25 g/mol. Its IUPAC name is 7-bromo-1-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]heptan-1-one.

Molecular Properties

Compound Name7-bromo-1-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]heptan-1-one
PubChem CID163493197
Molecular FormulaC14H15BrFNO2S
Molecular Weight360.25 g/mol
Exact Mass359.00
IUPAC Name7-bromo-1-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]heptan-1-one
SMILESO=C(CCCCCCBr)c1cc(-c2ccc(F)s2)on1
InChIInChI=1S/C14H15BrFNO2S/c15-8-4-2-1-3-5-11(18)10-9-12(19-17-10)13-6-7-14(16)20-13/h6-7,9H,1-5,8H2
InChIKeyUXIXRWORVKFYOH-UHFFFAOYSA-N
XLogP5.07
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.25
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]heptan-1-one?
The IUPAC name of 7-bromo-1-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]heptan-1-one (CID 163493197) is 7-bromo-1-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]heptan-1-one.
What is the SMILES notation for 7-bromo-1-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]heptan-1-one?
The canonical SMILES for 7-bromo-1-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]heptan-1-one is O=C(CCCCCCBr)c1cc(-c2ccc(F)s2)on1.
What is the InChIKey of 7-bromo-1-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]heptan-1-one?
The InChIKey is UXIXRWORVKFYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrFNO2S/c15-8-4-2-1-3-5-11(18)10-9-12(19-17-10)13-6-7-14(16)20-13/h6-7,9H,1-5,8H2.
What are the key properties of 7-bromo-1-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]heptan-1-one?
7-bromo-1-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]heptan-1-one has a molecular weight of 360.25 g/mol, XLogP of 5.07, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-[5-(5-fluorothiophen-2-yl)-1,2-oxazol-3-yl]heptan-1-one is sourced from PubChem (CID 163493197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).