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

C10H11F3N2O3 — CID 65329125

IUPAC1,1,1-trifluoro-3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCC(C(=O)C(F)(F)F)c1nc(C2CCOC2)no1
InChIInChI=1S/C10H11F3N2O3/c1-5(7(16)10(11,12)13)9-14-8(15-18-9)6-2-3-17-4-6/h5-6H,2-4H2,1H3
InChIKeyYBHRYEKRIDILLF-UHFFFAOYSA-N
MW264.20 g/mol
LogP1.81
Rot. Bonds3

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

1,1,1-trifluoro-3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one (PubChem CID 65329125) has the molecular formula C10H11F3N2O3 and a molecular weight of 264.20 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
PubChem CID65329125
Molecular FormulaC10H11F3N2O3
Molecular Weight264.20 g/mol
Exact Mass264.07
IUPAC Name1,1,1-trifluoro-3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCC(C(=O)C(F)(F)F)c1nc(C2CCOC2)no1
InChIInChI=1S/C10H11F3N2O3/c1-5(7(16)10(11,12)13)9-14-8(15-18-9)6-2-3-17-4-6/h5-6H,2-4H2,1H3
InChIKeyYBHRYEKRIDILLF-UHFFFAOYSA-N
XLogP1.81
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.20
LogP ≤ 51.81
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-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The IUPAC name of 1,1,1-trifluoro-3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one (CID 65329125) is 1,1,1-trifluoro-3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one.
What is the SMILES notation for 1,1,1-trifluoro-3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The canonical SMILES for 1,1,1-trifluoro-3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one is CC(C(=O)C(F)(F)F)c1nc(C2CCOC2)no1.
What is the InChIKey of 1,1,1-trifluoro-3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The InChIKey is YBHRYEKRIDILLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O3/c1-5(7(16)10(11,12)13)9-14-8(15-18-9)6-2-3-17-4-6/h5-6H,2-4H2,1H3.
What are the key properties of 1,1,1-trifluoro-3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one?
1,1,1-trifluoro-3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one has a molecular weight of 264.20 g/mol, XLogP of 1.81, 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-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one is sourced from PubChem (CID 65329125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).