3-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one

C11H15F3N2O3 — CID 116780226

IUPAC3-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one
SMILESCCOC(C)(CC)c1noc(CC(=O)C(F)(F)F)n1
InChIInChI=1S/C11H15F3N2O3/c1-4-10(3,18-5-2)9-15-8(19-16-9)6-7(17)11(12,13)14/h4-6H2,1-3H3
InChIKeyWJKDIRMTVJFLJC-UHFFFAOYSA-N
MW280.25 g/mol
LogP2.41
Rot. Bonds6

About 3-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one

3-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one (PubChem CID 116780226) has the molecular formula C11H15F3N2O3 and a molecular weight of 280.25 g/mol. Its IUPAC name is 3-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one.

Molecular Properties

Compound Name3-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one
PubChem CID116780226
Molecular FormulaC11H15F3N2O3
Molecular Weight280.25 g/mol
Exact Mass280.10
IUPAC Name3-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one
SMILESCCOC(C)(CC)c1noc(CC(=O)C(F)(F)F)n1
InChIInChI=1S/C11H15F3N2O3/c1-4-10(3,18-5-2)9-15-8(19-16-9)6-7(17)11(12,13)14/h4-6H2,1-3H3
InChIKeyWJKDIRMTVJFLJC-UHFFFAOYSA-N
XLogP2.41
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.25
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one with MolForge

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Related Compounds

2-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]acetic acid
CID 116743989
[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 116740577
1-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-amine
CID 116740710
3-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-ol
CID 116781585
1-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine
CID 116781044
3-[3-[ethyl(methyl)amino]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one
CID 116808870
1-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 116732728
3-(2-ethoxybutan-2-yl)-N-methyl-1,2,4-oxadiazol-5-amine
CID 116778204
3-(2-ethoxybutan-2-yl)-5-(piperidin-4-ylmethyl)-1,2,4-oxadiazole
CID 116740597
ethyl 1-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate
CID 116743986
1-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]-3-methyl-N-propylbutan-2-amine
CID 116781067
3-[3-(1-ethoxycyclopentyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one
CID 116780288

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one?
The IUPAC name of 3-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one (CID 116780226) is 3-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one.
What is the SMILES notation for 3-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one?
The canonical SMILES for 3-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one is CCOC(C)(CC)c1noc(CC(=O)C(F)(F)F)n1.
What is the InChIKey of 3-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one?
The InChIKey is WJKDIRMTVJFLJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O3/c1-4-10(3,18-5-2)9-15-8(19-16-9)6-7(17)11(12,13)14/h4-6H2,1-3H3.
What are the key properties of 3-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one?
3-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one has a molecular weight of 280.25 g/mol, XLogP of 2.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one is sourced from PubChem (CID 116780226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).