4-[5-(5-bromo-2-fluorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid

C12H10BrFN2O3 — CID 54930125

IUPAC4-[5-(5-bromo-2-fluorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
SMILESO=C(O)CCCc1nnc(-c2cc(Br)ccc2F)o1
InChIInChI=1S/C12H10BrFN2O3/c13-7-4-5-9(14)8(6-7)12-16-15-10(19-12)2-1-3-11(17)18/h4-6H,1-3H2,(H,17,18)
InChIKeyJHXLKZFTQVFKNY-UHFFFAOYSA-N
MW329.13 g/mol
LogP3.05
Rot. Bonds5

About 4-[5-(5-bromo-2-fluorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid

4-[5-(5-bromo-2-fluorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid (PubChem CID 54930125) has the molecular formula C12H10BrFN2O3 and a molecular weight of 329.13 g/mol. Its IUPAC name is 4-[5-(5-bromo-2-fluorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-(5-bromo-2-fluorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
PubChem CID54930125
Molecular FormulaC12H10BrFN2O3
Molecular Weight329.13 g/mol
Exact Mass327.99
IUPAC Name4-[5-(5-bromo-2-fluorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
SMILESO=C(O)CCCc1nnc(-c2cc(Br)ccc2F)o1
InChIInChI=1S/C12H10BrFN2O3/c13-7-4-5-9(14)8(6-7)12-16-15-10(19-12)2-1-3-11(17)18/h4-6H,1-3H2,(H,17,18)
InChIKeyJHXLKZFTQVFKNY-UHFFFAOYSA-N
XLogP3.05
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.13
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[5-(2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 54930127
4-[5-(2,4-dibromophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 114018570
4-[5-(4-chloro-2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 82771499
5-[5-(3-bromo-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]pentanoic acid
CID 107953342
4-[5-(2,3-difluorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 55099628
3-[5-(2,4-dibromophenyl)-1,3,4-oxadiazol-2-yl]propanoic acid
CID 107940450
4-[5-(3-bromo-5-fluorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 54929793
4-[5-(4-fluoro-3-methylphenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 55162479
4-[5-(3,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 63186939
4-[5-(3-bromo-5-chlorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 107940452
4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 39352729
4-[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 54929249

Frequently Asked Questions

What is the IUPAC name of 4-[5-(5-bromo-2-fluorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid?
The IUPAC name of 4-[5-(5-bromo-2-fluorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid (CID 54930125) is 4-[5-(5-bromo-2-fluorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid.
What is the SMILES notation for 4-[5-(5-bromo-2-fluorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid?
The canonical SMILES for 4-[5-(5-bromo-2-fluorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid is O=C(O)CCCc1nnc(-c2cc(Br)ccc2F)o1.
What is the InChIKey of 4-[5-(5-bromo-2-fluorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid?
The InChIKey is JHXLKZFTQVFKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFN2O3/c13-7-4-5-9(14)8(6-7)12-16-15-10(19-12)2-1-3-11(17)18/h4-6H,1-3H2,(H,17,18).
What are the key properties of 4-[5-(5-bromo-2-fluorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid?
4-[5-(5-bromo-2-fluorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid has a molecular weight of 329.13 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(5-bromo-2-fluorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid is sourced from PubChem (CID 54930125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).