3-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)-1,1,1-trifluorobutan-2-one

C10H11F3N2O2 — CID 64985912

IUPAC3-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)-1,1,1-trifluorobutan-2-one
SMILESCC(C(=O)C(F)(F)F)c1nc(C2CCC2)no1
InChIInChI=1S/C10H11F3N2O2/c1-5(7(16)10(11,12)13)9-14-8(15-17-9)6-3-2-4-6/h5-6H,2-4H2,1H3
InChIKeyAIAANDKWFLAZMK-UHFFFAOYSA-N
MW248.20 g/mol
LogP2.57
Rot. Bonds3

About 3-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)-1,1,1-trifluorobutan-2-one

3-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)-1,1,1-trifluorobutan-2-one (PubChem CID 64985912) has the molecular formula C10H11F3N2O2 and a molecular weight of 248.20 g/mol. Its IUPAC name is 3-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)-1,1,1-trifluorobutan-2-one.

Molecular Properties

Compound Name3-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)-1,1,1-trifluorobutan-2-one
PubChem CID64985912
Molecular FormulaC10H11F3N2O2
Molecular Weight248.20 g/mol
Exact Mass248.08
IUPAC Name3-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)-1,1,1-trifluorobutan-2-one
SMILESCC(C(=O)C(F)(F)F)c1nc(C2CCC2)no1
InChIInChI=1S/C10H11F3N2O2/c1-5(7(16)10(11,12)13)9-14-8(15-17-9)6-3-2-4-6/h5-6H,2-4H2,1H3
InChIKeyAIAANDKWFLAZMK-UHFFFAOYSA-N
XLogP2.57
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.20
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)-1,1,1-trifluorobutan-2-one?
The IUPAC name of 3-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)-1,1,1-trifluorobutan-2-one (CID 64985912) is 3-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)-1,1,1-trifluorobutan-2-one.
What is the SMILES notation for 3-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)-1,1,1-trifluorobutan-2-one?
The canonical SMILES for 3-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)-1,1,1-trifluorobutan-2-one is CC(C(=O)C(F)(F)F)c1nc(C2CCC2)no1.
What is the InChIKey of 3-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)-1,1,1-trifluorobutan-2-one?
The InChIKey is AIAANDKWFLAZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O2/c1-5(7(16)10(11,12)13)9-14-8(15-17-9)6-3-2-4-6/h5-6H,2-4H2,1H3.
What are the key properties of 3-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)-1,1,1-trifluorobutan-2-one?
3-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)-1,1,1-trifluorobutan-2-one has a molecular weight of 248.20 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)-1,1,1-trifluorobutan-2-one is sourced from PubChem (CID 64985912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).