3-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-one

C10H11F3N2O4 — CID 65351602

IUPAC3-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-one
SMILESCC(C(=O)C(F)(F)F)c1nc(C2COCCO2)no1
InChIInChI=1S/C10H11F3N2O4/c1-5(7(16)10(11,12)13)9-14-8(15-19-9)6-4-17-2-3-18-6/h5-6H,2-4H2,1H3
InChIKeyJXIRMSLUGGFPLC-UHFFFAOYSA-N
MW280.20 g/mol
LogP1.39
Rot. Bonds3

About 3-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-one

3-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-one (PubChem CID 65351602) has the molecular formula C10H11F3N2O4 and a molecular weight of 280.20 g/mol. Its IUPAC name is 3-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-one.

Molecular Properties

Compound Name3-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-one
PubChem CID65351602
Molecular FormulaC10H11F3N2O4
Molecular Weight280.20 g/mol
Exact Mass280.07
IUPAC Name3-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-one
SMILESCC(C(=O)C(F)(F)F)c1nc(C2COCCO2)no1
InChIInChI=1S/C10H11F3N2O4/c1-5(7(16)10(11,12)13)9-14-8(15-19-9)6-4-17-2-3-18-6/h5-6H,2-4H2,1H3
InChIKeyJXIRMSLUGGFPLC-UHFFFAOYSA-N
XLogP1.39
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.20
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-one?
The IUPAC name of 3-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-one (CID 65351602) is 3-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-one.
What is the SMILES notation for 3-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-one?
The canonical SMILES for 3-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-one is CC(C(=O)C(F)(F)F)c1nc(C2COCCO2)no1.
What is the InChIKey of 3-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-one?
The InChIKey is JXIRMSLUGGFPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O4/c1-5(7(16)10(11,12)13)9-14-8(15-19-9)6-4-17-2-3-18-6/h5-6H,2-4H2,1H3.
What are the key properties of 3-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-one?
3-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-one has a molecular weight of 280.20 g/mol, XLogP of 1.39, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-one is sourced from PubChem (CID 65351602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).