1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one

C9H11F3N2O2 — CID 63345148

IUPAC1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
SMILESCCCC(=O)Cc1nc(CC(F)(F)F)no1
InChIInChI=1S/C9H11F3N2O2/c1-2-3-6(15)4-8-13-7(14-16-8)5-9(10,11)12/h2-5H2,1H3
InChIKeyZGYDMQHUMAOEBD-UHFFFAOYSA-N
MW236.19 g/mol
LogP2.09
Rot. Bonds5

About 1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one

1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one (PubChem CID 63345148) has the molecular formula C9H11F3N2O2 and a molecular weight of 236.19 g/mol. Its IUPAC name is 1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one.

Molecular Properties

Compound Name1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
PubChem CID63345148
Molecular FormulaC9H11F3N2O2
Molecular Weight236.19 g/mol
Exact Mass236.08
IUPAC Name1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
SMILESCCCC(=O)Cc1nc(CC(F)(F)F)no1
InChIInChI=1S/C9H11F3N2O2/c1-2-3-6(15)4-8-13-7(14-16-8)5-9(10,11)12/h2-5H2,1H3
InChIKeyZGYDMQHUMAOEBD-UHFFFAOYSA-N
XLogP2.09
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.19
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one?
The IUPAC name of 1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one (CID 63345148) is 1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one.
What is the SMILES notation for 1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one?
The canonical SMILES for 1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one is CCCC(=O)Cc1nc(CC(F)(F)F)no1.
What is the InChIKey of 1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one?
The InChIKey is ZGYDMQHUMAOEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O2/c1-2-3-6(15)4-8-13-7(14-16-8)5-9(10,11)12/h2-5H2,1H3.
What are the key properties of 1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one?
1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one has a molecular weight of 236.19 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one is sourced from PubChem (CID 63345148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).