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

C11H15F3N2O2 — CID 79965293

IUPAC4-methyl-3-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
SMILESCC(=O)C(c1nc(CCC(F)(F)F)no1)C(C)C
InChIInChI=1S/C11H15F3N2O2/c1-6(2)9(7(3)17)10-15-8(16-18-10)4-5-11(12,13)14/h6,9H,4-5H2,1-3H3
InChIKeyYIHRUOLFJXCRLQ-UHFFFAOYSA-N
MW264.25 g/mol
LogP2.89
Rot. Bonds5

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

4-methyl-3-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]pentan-2-one (PubChem CID 79965293) has the molecular formula C11H15F3N2O2 and a molecular weight of 264.25 g/mol. Its IUPAC name is 4-methyl-3-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]pentan-2-one.

Molecular Properties

Compound Name4-methyl-3-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
PubChem CID79965293
Molecular FormulaC11H15F3N2O2
Molecular Weight264.25 g/mol
Exact Mass264.11
IUPAC Name4-methyl-3-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
SMILESCC(=O)C(c1nc(CCC(F)(F)F)no1)C(C)C
InChIInChI=1S/C11H15F3N2O2/c1-6(2)9(7(3)17)10-15-8(16-18-10)4-5-11(12,13)14/h6,9H,4-5H2,1-3H3
InChIKeyYIHRUOLFJXCRLQ-UHFFFAOYSA-N
XLogP2.89
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.25
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]pentan-2-one?
The IUPAC name of 4-methyl-3-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]pentan-2-one (CID 79965293) is 4-methyl-3-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]pentan-2-one.
What is the SMILES notation for 4-methyl-3-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]pentan-2-one?
The canonical SMILES for 4-methyl-3-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]pentan-2-one is CC(=O)C(c1nc(CCC(F)(F)F)no1)C(C)C.
What is the InChIKey of 4-methyl-3-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]pentan-2-one?
The InChIKey is YIHRUOLFJXCRLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O2/c1-6(2)9(7(3)17)10-15-8(16-18-10)4-5-11(12,13)14/h6,9H,4-5H2,1-3H3.
What are the key properties of 4-methyl-3-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]pentan-2-one?
4-methyl-3-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]pentan-2-one has a molecular weight of 264.25 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]pentan-2-one is sourced from PubChem (CID 79965293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).