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

C10H14F2N2O3 — CID 103150940

IUPAC3-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCC(=O)C(C)c1nc(CCOCC(F)F)no1
InChIInChI=1S/C10H14F2N2O3/c1-6(7(2)15)10-13-9(14-17-10)3-4-16-5-8(11)12/h6,8H,3-5H2,1-2H3
InChIKeyATZODBLFVWEETO-UHFFFAOYSA-N
MW248.23 g/mol
LogP1.59
Rot. Bonds7

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

3-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-one (PubChem CID 103150940) has the molecular formula C10H14F2N2O3 and a molecular weight of 248.23 g/mol. Its IUPAC name is 3-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-one.

Molecular Properties

Compound Name3-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-one
PubChem CID103150940
Molecular FormulaC10H14F2N2O3
Molecular Weight248.23 g/mol
Exact Mass248.10
IUPAC Name3-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCC(=O)C(C)c1nc(CCOCC(F)F)no1
InChIInChI=1S/C10H14F2N2O3/c1-6(7(2)15)10-13-9(14-17-10)3-4-16-5-8(11)12/h6,8H,3-5H2,1-2H3
InChIKeyATZODBLFVWEETO-UHFFFAOYSA-N
XLogP1.59
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-one?
The IUPAC name of 3-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-one (CID 103150940) is 3-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-one.
What is the SMILES notation for 3-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-one?
The canonical SMILES for 3-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-one is CC(=O)C(C)c1nc(CCOCC(F)F)no1.
What is the InChIKey of 3-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-one?
The InChIKey is ATZODBLFVWEETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F2N2O3/c1-6(7(2)15)10-13-9(14-17-10)3-4-16-5-8(11)12/h6,8H,3-5H2,1-2H3.
What are the key properties of 3-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-one?
3-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-one has a molecular weight of 248.23 g/mol, XLogP of 1.59, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-one is sourced from PubChem (CID 103150940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).