3-[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one

C13H13FN2O2 — CID 55202196

IUPAC3-[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCC(=O)C(C)c1nc(-c2cc(F)ccc2C)no1
InChIInChI=1S/C13H13FN2O2/c1-7-4-5-10(14)6-11(7)12-15-13(18-16-12)8(2)9(3)17/h4-6,8H,1-3H3
InChIKeyIQFLZJRHJYHEBM-UHFFFAOYSA-N
MW248.26 g/mol
LogP2.88
Rot. Bonds3

About 3-[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one

3-[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one (PubChem CID 55202196) has the molecular formula C13H13FN2O2 and a molecular weight of 248.26 g/mol. Its IUPAC name is 3-[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one.

Molecular Properties

Compound Name3-[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
PubChem CID55202196
Molecular FormulaC13H13FN2O2
Molecular Weight248.26 g/mol
Exact Mass248.10
IUPAC Name3-[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCC(=O)C(C)c1nc(-c2cc(F)ccc2C)no1
InChIInChI=1S/C13H13FN2O2/c1-7-4-5-10(14)6-11(7)12-15-13(18-16-12)8(2)9(3)17/h4-6,8H,1-3H3
InChIKeyIQFLZJRHJYHEBM-UHFFFAOYSA-N
XLogP2.88
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The IUPAC name of 3-[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one (CID 55202196) is 3-[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one.
What is the SMILES notation for 3-[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The canonical SMILES for 3-[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one is CC(=O)C(C)c1nc(-c2cc(F)ccc2C)no1.
What is the InChIKey of 3-[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The InChIKey is IQFLZJRHJYHEBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2/c1-7-4-5-10(14)6-11(7)12-15-13(18-16-12)8(2)9(3)17/h4-6,8H,1-3H3.
What are the key properties of 3-[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one?
3-[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one has a molecular weight of 248.26 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one is sourced from PubChem (CID 55202196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).