1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one

C10H13F3N2O3 — CID 103476744

IUPAC1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
SMILESCCCC(=O)Cc1nc(COCC(F)(F)F)no1
InChIInChI=1S/C10H13F3N2O3/c1-2-3-7(16)4-9-14-8(15-18-9)5-17-6-10(11,12)13/h2-6H2,1H3
InChIKeyKWZLUIVTZJUZAU-UHFFFAOYSA-N
MW266.22 g/mol
LogP2.06
Rot. Bonds7

About 1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one

1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one (PubChem CID 103476744) has the molecular formula C10H13F3N2O3 and a molecular weight of 266.22 g/mol. Its IUPAC name is 1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one.

Molecular Properties

Compound Name1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
PubChem CID103476744
Molecular FormulaC10H13F3N2O3
Molecular Weight266.22 g/mol
Exact Mass266.09
IUPAC Name1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
SMILESCCCC(=O)Cc1nc(COCC(F)(F)F)no1
InChIInChI=1S/C10H13F3N2O3/c1-2-3-7(16)4-9-14-8(15-18-9)5-17-6-10(11,12)13/h2-6H2,1H3
InChIKeyKWZLUIVTZJUZAU-UHFFFAOYSA-N
XLogP2.06
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.22
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one?
The IUPAC name of 1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one (CID 103476744) is 1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one.
What is the SMILES notation for 1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one?
The canonical SMILES for 1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one is CCCC(=O)Cc1nc(COCC(F)(F)F)no1.
What is the InChIKey of 1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one?
The InChIKey is KWZLUIVTZJUZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O3/c1-2-3-7(16)4-9-14-8(15-18-9)5-17-6-10(11,12)13/h2-6H2,1H3.
What are the key properties of 1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one?
1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one has a molecular weight of 266.22 g/mol, XLogP of 2.06, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one is sourced from PubChem (CID 103476744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).