3-(2-fluoro-6-propan-2-ylphenyl)-4H-1,2,4-oxadiazol-5-one

C11H11FN2O2 — CID 169269088

IUPAC3-(2-fluoro-6-propan-2-ylphenyl)-4H-1,2,4-oxadiazol-5-one
SMILESCC(C)c1cccc(F)c1-c1noc(=O)[nH]1
InChIInChI=1S/C11H11FN2O2/c1-6(2)7-4-3-5-8(12)9(7)10-13-11(15)16-14-10/h3-6H,1-2H3,(H,13,14,15)
InChIKeyZIFHOFYAECCULG-UHFFFAOYSA-N
MW222.22 g/mol
LogP2.29
Rot. Bonds2

About 3-(2-fluoro-6-propan-2-ylphenyl)-4H-1,2,4-oxadiazol-5-one

3-(2-fluoro-6-propan-2-ylphenyl)-4H-1,2,4-oxadiazol-5-one (PubChem CID 169269088) has the molecular formula C11H11FN2O2 and a molecular weight of 222.22 g/mol. Its IUPAC name is 3-(2-fluoro-6-propan-2-ylphenyl)-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-(2-fluoro-6-propan-2-ylphenyl)-4H-1,2,4-oxadiazol-5-one
PubChem CID169269088
Molecular FormulaC11H11FN2O2
Molecular Weight222.22 g/mol
Exact Mass222.08
IUPAC Name3-(2-fluoro-6-propan-2-ylphenyl)-4H-1,2,4-oxadiazol-5-one
SMILESCC(C)c1cccc(F)c1-c1noc(=O)[nH]1
InChIInChI=1S/C11H11FN2O2/c1-6(2)7-4-3-5-8(12)9(7)10-13-11(15)16-14-10/h3-6H,1-2H3,(H,13,14,15)
InChIKeyZIFHOFYAECCULG-UHFFFAOYSA-N
XLogP2.29
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.22
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-Phenyl-4,5-dihydro-1,2,4-oxadiazol-5-one
CID 135418577
3-(4-Fluorophenyl)-1,2,4-oxadiazol-5-ol
CID 135480523
3-(2-methylphenyl)-4H-1,2,4-thiadiazol-5-one
CID 135504048
3-(3-Methylphenyl)-4,5-dihydro-1,2,4-oxadiazol-5-one
CID 135839721
3-(3-Fluorophenyl)-1,2,4-oxadiazol-5-ol
CID 136165594
3-[3-(Trifluoromethyl)phenyl]-1,2,4-oxadiazole-5(4H)-one
CID 135507040
3-(4-Methylphenyl)-4,5-dihydro-1,2,4-oxadiazol-5-one
CID 135442560
3-(2,4-Dimethylphenyl)1,2,4-oxadiazolin-5-one
CID 136138556
3-[4-(tert-Butyl)phenyl]-1,2,4-oxadiazol-5(4H)-one
CID 136165550
3-[(4-Fluorophenyl)methyl]-1,2,4-oxadiazol-5-ol
CID 136044774
3-(2-Fluorobenzyl)-1,2,4-oxadiazol-5(4H)-one
CID 136117034
3-(3-Fluorobenzyl)-1,2,4-oxadiazol-5(4H)-one
CID 136117040

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-6-propan-2-ylphenyl)-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-(2-fluoro-6-propan-2-ylphenyl)-4H-1,2,4-oxadiazol-5-one (CID 169269088) is 3-(2-fluoro-6-propan-2-ylphenyl)-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-(2-fluoro-6-propan-2-ylphenyl)-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-(2-fluoro-6-propan-2-ylphenyl)-4H-1,2,4-oxadiazol-5-one is CC(C)c1cccc(F)c1-c1noc(=O)[nH]1.
What is the InChIKey of 3-(2-fluoro-6-propan-2-ylphenyl)-4H-1,2,4-oxadiazol-5-one?
The InChIKey is ZIFHOFYAECCULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2O2/c1-6(2)7-4-3-5-8(12)9(7)10-13-11(15)16-14-10/h3-6H,1-2H3,(H,13,14,15).
What are the key properties of 3-(2-fluoro-6-propan-2-ylphenyl)-4H-1,2,4-oxadiazol-5-one?
3-(2-fluoro-6-propan-2-ylphenyl)-4H-1,2,4-oxadiazol-5-one has a molecular weight of 222.22 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-6-propan-2-ylphenyl)-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 169269088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).