2-[4-bromo-5-fluoro-2-(1,2-oxazol-3-yl)phenoxy]-3-fluoropropanoic acid

C12H8BrF2NO4 — CID 138683966

IUPAC2-[4-bromo-5-fluoro-2-(1,2-oxazol-3-yl)phenoxy]-3-fluoropropanoic acid
SMILESO=C(O)C(CF)Oc1cc(F)c(Br)cc1-c1ccon1
InChIInChI=1S/C12H8BrF2NO4/c13-7-3-6(9-1-2-19-16-9)10(4-8(7)15)20-11(5-14)12(17)18/h1-4,11H,5H2,(H,17,18)
InChIKeyXZJNGIZVHOSYEH-UHFFFAOYSA-N
MW348.10 g/mol
LogP3.04
Rot. Bonds5

About 2-[4-bromo-5-fluoro-2-(1,2-oxazol-3-yl)phenoxy]-3-fluoropropanoic acid

2-[4-bromo-5-fluoro-2-(1,2-oxazol-3-yl)phenoxy]-3-fluoropropanoic acid (PubChem CID 138683966) has the molecular formula C12H8BrF2NO4 and a molecular weight of 348.10 g/mol. Its IUPAC name is 2-[4-bromo-5-fluoro-2-(1,2-oxazol-3-yl)phenoxy]-3-fluoropropanoic acid.

Molecular Properties

Compound Name2-[4-bromo-5-fluoro-2-(1,2-oxazol-3-yl)phenoxy]-3-fluoropropanoic acid
PubChem CID138683966
Molecular FormulaC12H8BrF2NO4
Molecular Weight348.10 g/mol
Exact Mass346.96
IUPAC Name2-[4-bromo-5-fluoro-2-(1,2-oxazol-3-yl)phenoxy]-3-fluoropropanoic acid
SMILESO=C(O)C(CF)Oc1cc(F)c(Br)cc1-c1ccon1
InChIInChI=1S/C12H8BrF2NO4/c13-7-3-6(9-1-2-19-16-9)10(4-8(7)15)20-11(5-14)12(17)18/h1-4,11H,5H2,(H,17,18)
InChIKeyXZJNGIZVHOSYEH-UHFFFAOYSA-N
XLogP3.04
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.10
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-fluoro-2-(1,2-oxazol-3-yl)phenoxy]-3-fluoropropanoic acid?
The IUPAC name of 2-[4-bromo-5-fluoro-2-(1,2-oxazol-3-yl)phenoxy]-3-fluoropropanoic acid (CID 138683966) is 2-[4-bromo-5-fluoro-2-(1,2-oxazol-3-yl)phenoxy]-3-fluoropropanoic acid.
What is the SMILES notation for 2-[4-bromo-5-fluoro-2-(1,2-oxazol-3-yl)phenoxy]-3-fluoropropanoic acid?
The canonical SMILES for 2-[4-bromo-5-fluoro-2-(1,2-oxazol-3-yl)phenoxy]-3-fluoropropanoic acid is O=C(O)C(CF)Oc1cc(F)c(Br)cc1-c1ccon1.
What is the InChIKey of 2-[4-bromo-5-fluoro-2-(1,2-oxazol-3-yl)phenoxy]-3-fluoropropanoic acid?
The InChIKey is XZJNGIZVHOSYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrF2NO4/c13-7-3-6(9-1-2-19-16-9)10(4-8(7)15)20-11(5-14)12(17)18/h1-4,11H,5H2,(H,17,18).
What are the key properties of 2-[4-bromo-5-fluoro-2-(1,2-oxazol-3-yl)phenoxy]-3-fluoropropanoic acid?
2-[4-bromo-5-fluoro-2-(1,2-oxazol-3-yl)phenoxy]-3-fluoropropanoic acid has a molecular weight of 348.10 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-5-fluoro-2-(1,2-oxazol-3-yl)phenoxy]-3-fluoropropanoic acid is sourced from PubChem (CID 138683966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).