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

C10H13F3N2O2 — CID 55200860

IUPAC4-methyl-3-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
SMILESCC(=O)C(c1nc(CC(F)(F)F)no1)C(C)C
InChIInChI=1S/C10H13F3N2O2/c1-5(2)8(6(3)16)9-14-7(15-17-9)4-10(11,12)13/h5,8H,4H2,1-3H3
InChIKeyUGVUEVOHPAODFW-UHFFFAOYSA-N
MW250.22 g/mol
LogP2.50
Rot. Bonds4

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

4-methyl-3-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one (PubChem CID 55200860) has the molecular formula C10H13F3N2O2 and a molecular weight of 250.22 g/mol. Its IUPAC name is 4-methyl-3-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one.

Molecular Properties

Compound Name4-methyl-3-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
PubChem CID55200860
Molecular FormulaC10H13F3N2O2
Molecular Weight250.22 g/mol
Exact Mass250.09
IUPAC Name4-methyl-3-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
SMILESCC(=O)C(c1nc(CC(F)(F)F)no1)C(C)C
InChIInChI=1S/C10H13F3N2O2/c1-5(2)8(6(3)16)9-14-7(15-17-9)4-10(11,12)13/h5,8H,4H2,1-3H3
InChIKeyUGVUEVOHPAODFW-UHFFFAOYSA-N
XLogP2.50
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one?
The IUPAC name of 4-methyl-3-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one (CID 55200860) is 4-methyl-3-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one.
What is the SMILES notation for 4-methyl-3-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one?
The canonical SMILES for 4-methyl-3-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one is CC(=O)C(c1nc(CC(F)(F)F)no1)C(C)C.
What is the InChIKey of 4-methyl-3-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one?
The InChIKey is UGVUEVOHPAODFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O2/c1-5(2)8(6(3)16)9-14-7(15-17-9)4-10(11,12)13/h5,8H,4H2,1-3H3.
What are the key properties of 4-methyl-3-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one?
4-methyl-3-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one has a molecular weight of 250.22 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one is sourced from PubChem (CID 55200860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).