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

C11H13F3N2O3 — CID 65333984

IUPAC1,1,1-trifluoro-3-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCC(C(=O)C(F)(F)F)c1nc(C2CCCOC2)no1
InChIInChI=1S/C11H13F3N2O3/c1-6(8(17)11(12,13)14)10-15-9(16-19-10)7-3-2-4-18-5-7/h6-7H,2-5H2,1H3
InChIKeyHVELYVLBDJEJAK-UHFFFAOYSA-N
MW278.23 g/mol
LogP2.20
Rot. Bonds3

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

1,1,1-trifluoro-3-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one (PubChem CID 65333984) has the molecular formula C11H13F3N2O3 and a molecular weight of 278.23 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
PubChem CID65333984
Molecular FormulaC11H13F3N2O3
Molecular Weight278.23 g/mol
Exact Mass278.09
IUPAC Name1,1,1-trifluoro-3-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCC(C(=O)C(F)(F)F)c1nc(C2CCCOC2)no1
InChIInChI=1S/C11H13F3N2O3/c1-6(8(17)11(12,13)14)10-15-9(16-19-10)7-3-2-4-18-5-7/h6-7H,2-5H2,1H3
InChIKeyHVELYVLBDJEJAK-UHFFFAOYSA-N
XLogP2.20
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.23
LogP ≤ 52.20
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-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The IUPAC name of 1,1,1-trifluoro-3-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one (CID 65333984) is 1,1,1-trifluoro-3-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one.
What is the SMILES notation for 1,1,1-trifluoro-3-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The canonical SMILES for 1,1,1-trifluoro-3-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one is CC(C(=O)C(F)(F)F)c1nc(C2CCCOC2)no1.
What is the InChIKey of 1,1,1-trifluoro-3-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The InChIKey is HVELYVLBDJEJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O3/c1-6(8(17)11(12,13)14)10-15-9(16-19-10)7-3-2-4-18-5-7/h6-7H,2-5H2,1H3.
What are the key properties of 1,1,1-trifluoro-3-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one?
1,1,1-trifluoro-3-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one has a molecular weight of 278.23 g/mol, XLogP of 2.20, 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-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one is sourced from PubChem (CID 65333984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).