2-methyl-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butan-1-one

C8H9F3N2O2 — CID 143563575

IUPAC2-methyl-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butan-1-one
SMILESCCC(C)C(=O)c1noc(C(F)(F)F)n1
InChIInChI=1S/C8H9F3N2O2/c1-3-4(2)5(14)6-12-7(15-13-6)8(9,10)11/h4H,3H2,1-2H3
InChIKeyZQMFHBMKEKCHBA-UHFFFAOYSA-N
MW222.17 g/mol
LogP2.32
Rot. Bonds3

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

2-methyl-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butan-1-one (PubChem CID 143563575) has the molecular formula C8H9F3N2O2 and a molecular weight of 222.17 g/mol. Its IUPAC name is 2-methyl-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butan-1-one.

Molecular Properties

Compound Name2-methyl-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butan-1-one
PubChem CID143563575
Molecular FormulaC8H9F3N2O2
Molecular Weight222.17 g/mol
Exact Mass222.06
IUPAC Name2-methyl-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butan-1-one
SMILESCCC(C)C(=O)c1noc(C(F)(F)F)n1
InChIInChI=1S/C8H9F3N2O2/c1-3-4(2)5(14)6-12-7(15-13-6)8(9,10)11/h4H,3H2,1-2H3
InChIKeyZQMFHBMKEKCHBA-UHFFFAOYSA-N
XLogP2.32
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.17
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-methyl-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butan-1-one?
The IUPAC name of 2-methyl-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butan-1-one (CID 143563575) is 2-methyl-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butan-1-one.
What is the SMILES notation for 2-methyl-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butan-1-one?
The canonical SMILES for 2-methyl-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butan-1-one is CCC(C)C(=O)c1noc(C(F)(F)F)n1.
What is the InChIKey of 2-methyl-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butan-1-one?
The InChIKey is ZQMFHBMKEKCHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O2/c1-3-4(2)5(14)6-12-7(15-13-6)8(9,10)11/h4H,3H2,1-2H3.
What are the key properties of 2-methyl-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butan-1-one?
2-methyl-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butan-1-one has a molecular weight of 222.17 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butan-1-one is sourced from PubChem (CID 143563575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).