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

C13H13FN2O3 — CID 107923151

IUPAC3-[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCOc1cc(-c2noc(C(C)C(C)=O)n2)ccc1F
InChIInChI=1S/C13H13FN2O3/c1-7(8(2)17)13-15-12(16-19-13)9-4-5-10(14)11(6-9)18-3/h4-7H,1-3H3
InChIKeySTVRTSLQPUNUTR-UHFFFAOYSA-N
MW264.26 g/mol
LogP2.58
Rot. Bonds4

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

3-[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one (PubChem CID 107923151) has the molecular formula C13H13FN2O3 and a molecular weight of 264.26 g/mol. Its IUPAC name is 3-[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one.

Molecular Properties

Compound Name3-[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
PubChem CID107923151
Molecular FormulaC13H13FN2O3
Molecular Weight264.26 g/mol
Exact Mass264.09
IUPAC Name3-[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCOc1cc(-c2noc(C(C)C(C)=O)n2)ccc1F
InChIInChI=1S/C13H13FN2O3/c1-7(8(2)17)13-15-12(16-19-13)9-4-5-10(14)11(6-9)18-3/h4-7H,1-3H3
InChIKeySTVRTSLQPUNUTR-UHFFFAOYSA-N
XLogP2.58
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-ol
CID 107923162
2-amino-1-[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 114016203
1-[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
CID 107922402
3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63346487
3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one
CID 63344241
1-[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]but-3-en-1-amine
CID 107922504
3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one
CID 63344244
[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 107922458
3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 63344808
(1R)-1-[3-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 82626741
4-[5-[(1R)-1-aminoethyl]-1,2,4-oxadiazol-3-yl]-2-methoxyphenol
CID 136969288
3-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344494

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The IUPAC name of 3-[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one (CID 107923151) is 3-[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one.
What is the SMILES notation for 3-[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The canonical SMILES for 3-[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one is COc1cc(-c2noc(C(C)C(C)=O)n2)ccc1F.
What is the InChIKey of 3-[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The InChIKey is STVRTSLQPUNUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O3/c1-7(8(2)17)13-15-12(16-19-13)9-4-5-10(14)11(6-9)18-3/h4-7H,1-3H3.
What are the key properties of 3-[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one?
3-[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one has a molecular weight of 264.26 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one is sourced from PubChem (CID 107923151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).