5-(diethoxymethyl)-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazole

C11H18F2N2O4 — CID 103150936

IUPAC5-(diethoxymethyl)-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazole
SMILESCCOC(OCC)c1nc(CCOCC(F)F)no1
InChIInChI=1S/C11H18F2N2O4/c1-3-17-11(18-4-2)10-14-9(15-19-10)5-6-16-7-8(12)13/h8,11H,3-7H2,1-2H3
InChIKeyWYDOQCDTKMGEPS-UHFFFAOYSA-N
MW280.27 g/mol
LogP1.97
Rot. Bonds10

About 5-(diethoxymethyl)-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazole

5-(diethoxymethyl)-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazole (PubChem CID 103150936) has the molecular formula C11H18F2N2O4 and a molecular weight of 280.27 g/mol. Its IUPAC name is 5-(diethoxymethyl)-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(diethoxymethyl)-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazole
PubChem CID103150936
Molecular FormulaC11H18F2N2O4
Molecular Weight280.27 g/mol
Exact Mass280.12
IUPAC Name5-(diethoxymethyl)-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazole
SMILESCCOC(OCC)c1nc(CCOCC(F)F)no1
InChIInChI=1S/C11H18F2N2O4/c1-3-17-11(18-4-2)10-14-9(15-19-10)5-6-16-7-8(12)13/h8,11H,3-7H2,1-2H3
InChIKeyWYDOQCDTKMGEPS-UHFFFAOYSA-N
XLogP1.97
TPSA66.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.27
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(diethoxymethyl)-3-ethyl-1,2,4-oxadiazole
CID 63772870
2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-N-methylpentan-3-amine
CID 103151066
3-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-one
CID 103150940
5-(diethoxymethyl)-3-(propoxymethyl)-1,2,4-oxadiazole
CID 55243254
2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 103146315
3-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-N-propylpentan-2-amine
CID 103151073
5-[chloro(phenyl)methyl]-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazole
CID 103145864
ethyl 3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazole-5-carboxylate
CID 103146501
(R)-(2-chlorophenyl)-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 107315682
1-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 106814728
2-[5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-3-yl]ethanamine
CID 103211755
3-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]propanenitrile
CID 106527740

Frequently Asked Questions

What is the IUPAC name of 5-(diethoxymethyl)-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(diethoxymethyl)-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazole (CID 103150936) is 5-(diethoxymethyl)-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(diethoxymethyl)-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(diethoxymethyl)-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazole is CCOC(OCC)c1nc(CCOCC(F)F)no1.
What is the InChIKey of 5-(diethoxymethyl)-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazole?
The InChIKey is WYDOQCDTKMGEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F2N2O4/c1-3-17-11(18-4-2)10-14-9(15-19-10)5-6-16-7-8(12)13/h8,11H,3-7H2,1-2H3.
What are the key properties of 5-(diethoxymethyl)-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazole?
5-(diethoxymethyl)-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazole has a molecular weight of 280.27 g/mol, XLogP of 1.97, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diethoxymethyl)-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 103150936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).