1,1,1-trifluoro-3-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one

C11H9F3N2O3 — CID 104790951

IUPAC1,1,1-trifluoro-3-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCc1occc1-c1noc(C(C)C(=O)C(F)(F)F)n1
InChIInChI=1S/C11H9F3N2O3/c1-5(8(17)11(12,13)14)10-15-9(16-19-10)7-3-4-18-6(7)2/h3-5H,1-2H3
InChIKeyPMDUGULXUFJFNJ-UHFFFAOYSA-N
MW274.20 g/mol
LogP2.87
Rot. Bonds3

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

1,1,1-trifluoro-3-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one (PubChem CID 104790951) has the molecular formula C11H9F3N2O3 and a molecular weight of 274.20 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
PubChem CID104790951
Molecular FormulaC11H9F3N2O3
Molecular Weight274.20 g/mol
Exact Mass274.06
IUPAC Name1,1,1-trifluoro-3-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCc1occc1-c1noc(C(C)C(=O)C(F)(F)F)n1
InChIInChI=1S/C11H9F3N2O3/c1-5(8(17)11(12,13)14)10-15-9(16-19-10)7-3-4-18-6(7)2/h3-5H,1-2H3
InChIKeyPMDUGULXUFJFNJ-UHFFFAOYSA-N
XLogP2.87
TPSA69.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.20
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The IUPAC name of 1,1,1-trifluoro-3-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one (CID 104790951) is 1,1,1-trifluoro-3-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one.
What is the SMILES notation for 1,1,1-trifluoro-3-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The canonical SMILES for 1,1,1-trifluoro-3-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one is Cc1occc1-c1noc(C(C)C(=O)C(F)(F)F)n1.
What is the InChIKey of 1,1,1-trifluoro-3-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The InChIKey is PMDUGULXUFJFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O3/c1-5(8(17)11(12,13)14)10-15-9(16-19-10)7-3-4-18-6(7)2/h3-5H,1-2H3.
What are the key properties of 1,1,1-trifluoro-3-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one?
1,1,1-trifluoro-3-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one has a molecular weight of 274.20 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one is sourced from PubChem (CID 104790951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).