5-(diethoxymethyl)-3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazole

C14H17FN2O3 — CID 63771999

IUPAC5-(diethoxymethyl)-3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazole
SMILESCCOC(OCC)c1nc(Cc2cccc(F)c2)no1
InChIInChI=1S/C14H17FN2O3/c1-3-18-14(19-4-2)13-16-12(17-20-13)9-10-6-5-7-11(15)8-10/h5-8,14H,3-4,9H2,1-2H3
InChIKeyBGUVJROMBBSJKC-UHFFFAOYSA-N
MW280.30 g/mol
LogP2.87
Rot. Bonds7

About 5-(diethoxymethyl)-3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazole

5-(diethoxymethyl)-3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazole (PubChem CID 63771999) has the molecular formula C14H17FN2O3 and a molecular weight of 280.30 g/mol. Its IUPAC name is 5-(diethoxymethyl)-3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(diethoxymethyl)-3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazole
PubChem CID63771999
Molecular FormulaC14H17FN2O3
Molecular Weight280.30 g/mol
Exact Mass280.12
IUPAC Name5-(diethoxymethyl)-3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazole
SMILESCCOC(OCC)c1nc(Cc2cccc(F)c2)no1
InChIInChI=1S/C14H17FN2O3/c1-3-18-14(19-4-2)13-16-12(17-20-13)9-10-6-5-7-11(15)8-10/h5-8,14H,3-4,9H2,1-2H3
InChIKeyBGUVJROMBBSJKC-UHFFFAOYSA-N
XLogP2.87
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 61219332
[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-phenylmethanol
CID 63846811
5-(diethoxymethyl)-3-(thiophen-2-ylmethyl)-1,2,4-oxadiazole
CID 55243059
1-[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
CID 63350334
[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-(1-methylpyrazol-4-yl)methanamine
CID 115288886
5-(diethoxymethyl)-3-ethyl-1,2,4-oxadiazole
CID 63772870
(1S)-1-[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-5-yl)ethanamine
CID 104894582
1-(3-ethyl-1,2,4-oxadiazol-5-yl)-N-[(3-fluorophenyl)methyl]-N-methylethanamine
CID 78843166
3-[[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 65345653
5-(4-ethylpiperidin-4-yl)-3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazole
CID 63125817
5-(diethoxymethyl)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazole
CID 63771839
3-(chloromethyl)-5-[(3-fluorophenyl)methyl]-1,2,4-oxadiazole
CID 43120187

Frequently Asked Questions

What is the IUPAC name of 5-(diethoxymethyl)-3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(diethoxymethyl)-3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazole (CID 63771999) is 5-(diethoxymethyl)-3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(diethoxymethyl)-3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(diethoxymethyl)-3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazole is CCOC(OCC)c1nc(Cc2cccc(F)c2)no1.
What is the InChIKey of 5-(diethoxymethyl)-3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazole?
The InChIKey is BGUVJROMBBSJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O3/c1-3-18-14(19-4-2)13-16-12(17-20-13)9-10-6-5-7-11(15)8-10/h5-8,14H,3-4,9H2,1-2H3.
What are the key properties of 5-(diethoxymethyl)-3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazole?
5-(diethoxymethyl)-3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazole has a molecular weight of 280.30 g/mol, XLogP of 2.87, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diethoxymethyl)-3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 63771999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).