5-(2,6-difluoro-4-methoxyphenyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole

C13H12F2N2O3 — CID 72918816

IUPAC5-(2,6-difluoro-4-methoxyphenyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
SMILESCOc1cc(F)c(-c2nc(C3CCOC3)no2)c(F)c1
InChIInChI=1S/C13H12F2N2O3/c1-18-8-4-9(14)11(10(15)5-8)13-16-12(17-20-13)7-2-3-19-6-7/h4-5,7H,2-3,6H2,1H3
InChIKeyQIPUSFOPHUVPED-UHFFFAOYSA-N
MW282.25 g/mol
LogP2.53
Rot. Bonds3

About 5-(2,6-difluoro-4-methoxyphenyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole

5-(2,6-difluoro-4-methoxyphenyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole (PubChem CID 72918816) has the molecular formula C13H12F2N2O3 and a molecular weight of 282.25 g/mol. Its IUPAC name is 5-(2,6-difluoro-4-methoxyphenyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(2,6-difluoro-4-methoxyphenyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
PubChem CID72918816
Molecular FormulaC13H12F2N2O3
Molecular Weight282.25 g/mol
Exact Mass282.08
IUPAC Name5-(2,6-difluoro-4-methoxyphenyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
SMILESCOc1cc(F)c(-c2nc(C3CCOC3)no2)c(F)c1
InChIInChI=1S/C13H12F2N2O3/c1-18-8-4-9(14)11(10(15)5-8)13-16-12(17-20-13)7-2-3-19-6-7/h4-5,7H,2-3,6H2,1H3
InChIKeyQIPUSFOPHUVPED-UHFFFAOYSA-N
XLogP2.53
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-fluoro-3-methoxyphenyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
CID 72911954
5-(2,4-dimethoxyphenyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
CID 72863065
3-[(3S)-oxolan-3-yl]-5-(2,4,6-trimethylphenyl)-1,2,4-oxadiazole
CID 97436766
5-(4-methoxy-3,5-dimethylphenyl)-3-[(3R)-oxolan-3-yl]-1,2,4-oxadiazole
CID 97436599
3-[(3R)-oxolan-3-yl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole
CID 97444955
5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
CID 72861127
5-(2,6-dichlorophenyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
CID 72866103
5-(5-fluoro-2-methylphenyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
CID 72916243
5-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-3-[(3R)-oxolan-3-yl]-1,2,4-oxadiazole
CID 97438019
2-methoxy-5-[3-[(3R)-oxolan-3-yl]-1,2,4-oxadiazol-5-yl]phenol
CID 97160932
3-(oxolan-3-yl)-5-(2,4,5-trimethylphenyl)-1,2,4-oxadiazole
CID 72939607
5-(2,3-dimethoxyphenyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
CID 72911925

Frequently Asked Questions

What is the IUPAC name of 5-(2,6-difluoro-4-methoxyphenyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-(2,6-difluoro-4-methoxyphenyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole (CID 72918816) is 5-(2,6-difluoro-4-methoxyphenyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(2,6-difluoro-4-methoxyphenyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(2,6-difluoro-4-methoxyphenyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole is COc1cc(F)c(-c2nc(C3CCOC3)no2)c(F)c1.
What is the InChIKey of 5-(2,6-difluoro-4-methoxyphenyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole?
The InChIKey is QIPUSFOPHUVPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O3/c1-18-8-4-9(14)11(10(15)5-8)13-16-12(17-20-13)7-2-3-19-6-7/h4-5,7H,2-3,6H2,1H3.
What are the key properties of 5-(2,6-difluoro-4-methoxyphenyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole?
5-(2,6-difluoro-4-methoxyphenyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole has a molecular weight of 282.25 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-difluoro-4-methoxyphenyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 72918816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).