1,1,1-trifluoro-3-(3-piperidin-1-yl-1,2,4-oxadiazol-5-yl)butan-2-one

C11H14F3N3O2 — CID 116808786

IUPAC1,1,1-trifluoro-3-(3-piperidin-1-yl-1,2,4-oxadiazol-5-yl)butan-2-one
SMILESCC(C(=O)C(F)(F)F)c1nc(N2CCCCC2)no1
InChIInChI=1S/C11H14F3N3O2/c1-7(8(18)11(12,13)14)9-15-10(16-19-9)17-5-3-2-4-6-17/h7H,2-6H2,1H3
InChIKeyITVQYSDISANFDI-UHFFFAOYSA-N
MW277.25 g/mol
LogP2.29
Rot. Bonds3

About 1,1,1-trifluoro-3-(3-piperidin-1-yl-1,2,4-oxadiazol-5-yl)butan-2-one

1,1,1-trifluoro-3-(3-piperidin-1-yl-1,2,4-oxadiazol-5-yl)butan-2-one (PubChem CID 116808786) has the molecular formula C11H14F3N3O2 and a molecular weight of 277.25 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-(3-piperidin-1-yl-1,2,4-oxadiazol-5-yl)butan-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-3-(3-piperidin-1-yl-1,2,4-oxadiazol-5-yl)butan-2-one
PubChem CID116808786
Molecular FormulaC11H14F3N3O2
Molecular Weight277.25 g/mol
Exact Mass277.10
IUPAC Name1,1,1-trifluoro-3-(3-piperidin-1-yl-1,2,4-oxadiazol-5-yl)butan-2-one
SMILESCC(C(=O)C(F)(F)F)c1nc(N2CCCCC2)no1
InChIInChI=1S/C11H14F3N3O2/c1-7(8(18)11(12,13)14)9-15-10(16-19-9)17-5-3-2-4-6-17/h7H,2-6H2,1H3
InChIKeyITVQYSDISANFDI-UHFFFAOYSA-N
XLogP2.29
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 52.29
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-piperidin-1-yl-1,2,4-oxadiazol-5-yl)butan-2-one?
The IUPAC name of 1,1,1-trifluoro-3-(3-piperidin-1-yl-1,2,4-oxadiazol-5-yl)butan-2-one (CID 116808786) is 1,1,1-trifluoro-3-(3-piperidin-1-yl-1,2,4-oxadiazol-5-yl)butan-2-one.
What is the SMILES notation for 1,1,1-trifluoro-3-(3-piperidin-1-yl-1,2,4-oxadiazol-5-yl)butan-2-one?
The canonical SMILES for 1,1,1-trifluoro-3-(3-piperidin-1-yl-1,2,4-oxadiazol-5-yl)butan-2-one is CC(C(=O)C(F)(F)F)c1nc(N2CCCCC2)no1.
What is the InChIKey of 1,1,1-trifluoro-3-(3-piperidin-1-yl-1,2,4-oxadiazol-5-yl)butan-2-one?
The InChIKey is ITVQYSDISANFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O2/c1-7(8(18)11(12,13)14)9-15-10(16-19-9)17-5-3-2-4-6-17/h7H,2-6H2,1H3.
What are the key properties of 1,1,1-trifluoro-3-(3-piperidin-1-yl-1,2,4-oxadiazol-5-yl)butan-2-one?
1,1,1-trifluoro-3-(3-piperidin-1-yl-1,2,4-oxadiazol-5-yl)butan-2-one has a molecular weight of 277.25 g/mol, XLogP of 2.29, 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-piperidin-1-yl-1,2,4-oxadiazol-5-yl)butan-2-one is sourced from PubChem (CID 116808786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).