3-[2-(2,2-difluoroethoxy)ethyl]-4H-1,2,4-oxadiazol-5-one

C6H8F2N2O3 — CID 136842486

IUPAC3-[2-(2,2-difluoroethoxy)ethyl]-4H-1,2,4-oxadiazol-5-one
SMILESO=c1[nH]c(CCOCC(F)F)no1
InChIInChI=1S/C6H8F2N2O3/c7-4(8)3-12-2-1-5-9-6(11)13-10-5/h4H,1-3H2,(H,9,10,11)
InChIKeyGLOXXLQZRHVTTM-UHFFFAOYSA-N
MW194.14 g/mol
LogP0.19
Rot. Bonds5

About 3-[2-(2,2-difluoroethoxy)ethyl]-4H-1,2,4-oxadiazol-5-one

3-[2-(2,2-difluoroethoxy)ethyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 136842486) has the molecular formula C6H8F2N2O3 and a molecular weight of 194.14 g/mol. Its IUPAC name is 3-[2-(2,2-difluoroethoxy)ethyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[2-(2,2-difluoroethoxy)ethyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID136842486
Molecular FormulaC6H8F2N2O3
Molecular Weight194.14 g/mol
Exact Mass194.05
IUPAC Name3-[2-(2,2-difluoroethoxy)ethyl]-4H-1,2,4-oxadiazol-5-one
SMILESO=c1[nH]c(CCOCC(F)F)no1
InChIInChI=1S/C6H8F2N2O3/c7-4(8)3-12-2-1-5-9-6(11)13-10-5/h4H,1-3H2,(H,9,10,11)
InChIKeyGLOXXLQZRHVTTM-UHFFFAOYSA-N
XLogP0.19
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.14
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,2-difluoroethoxy)ethyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[2-(2,2-difluoroethoxy)ethyl]-4H-1,2,4-oxadiazol-5-one (CID 136842486) is 3-[2-(2,2-difluoroethoxy)ethyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[2-(2,2-difluoroethoxy)ethyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[2-(2,2-difluoroethoxy)ethyl]-4H-1,2,4-oxadiazol-5-one is O=c1[nH]c(CCOCC(F)F)no1.
What is the InChIKey of 3-[2-(2,2-difluoroethoxy)ethyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is GLOXXLQZRHVTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F2N2O3/c7-4(8)3-12-2-1-5-9-6(11)13-10-5/h4H,1-3H2,(H,9,10,11).
What are the key properties of 3-[2-(2,2-difluoroethoxy)ethyl]-4H-1,2,4-oxadiazol-5-one?
3-[2-(2,2-difluoroethoxy)ethyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 194.14 g/mol, XLogP of 0.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2-difluoroethoxy)ethyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 136842486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).