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

C11H15F3N2O3 — CID 103476746

IUPAC4-methyl-1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
SMILESCC(C)CC(=O)Cc1nc(COCC(F)(F)F)no1
InChIInChI=1S/C11H15F3N2O3/c1-7(2)3-8(17)4-10-15-9(16-19-10)5-18-6-11(12,13)14/h7H,3-6H2,1-2H3
InChIKeyBNIQTTPPXIVQSE-UHFFFAOYSA-N
MW280.25 g/mol
LogP2.31
Rot. Bonds7

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

4-methyl-1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one (PubChem CID 103476746) has the molecular formula C11H15F3N2O3 and a molecular weight of 280.25 g/mol. Its IUPAC name is 4-methyl-1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one.

Molecular Properties

Compound Name4-methyl-1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
PubChem CID103476746
Molecular FormulaC11H15F3N2O3
Molecular Weight280.25 g/mol
Exact Mass280.10
IUPAC Name4-methyl-1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
SMILESCC(C)CC(=O)Cc1nc(COCC(F)(F)F)no1
InChIInChI=1S/C11H15F3N2O3/c1-7(2)3-8(17)4-10-15-9(16-19-10)5-18-6-11(12,13)14/h7H,3-6H2,1-2H3
InChIKeyBNIQTTPPXIVQSE-UHFFFAOYSA-N
XLogP2.31
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.25
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one?
The IUPAC name of 4-methyl-1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one (CID 103476746) is 4-methyl-1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one.
What is the SMILES notation for 4-methyl-1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one?
The canonical SMILES for 4-methyl-1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one is CC(C)CC(=O)Cc1nc(COCC(F)(F)F)no1.
What is the InChIKey of 4-methyl-1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one?
The InChIKey is BNIQTTPPXIVQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O3/c1-7(2)3-8(17)4-10-15-9(16-19-10)5-18-6-11(12,13)14/h7H,3-6H2,1-2H3.
What are the key properties of 4-methyl-1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one?
4-methyl-1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one has a molecular weight of 280.25 g/mol, XLogP of 2.31, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one is sourced from PubChem (CID 103476746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).