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

C6H5F3N2O2 — CID 13188674

IUPAC1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]propan-2-one
SMILESCC(=O)Cc1noc(C(F)(F)F)n1
InChIInChI=1S/C6H5F3N2O2/c1-3(12)2-4-10-5(13-11-4)6(7,8)9/h2H2,1H3
InChIKeyCUSWLLIFENAFCG-UHFFFAOYSA-N
MW194.11 g/mol
LogP1.22
Rot. Bonds2

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

1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]propan-2-one (PubChem CID 13188674) has the molecular formula C6H5F3N2O2 and a molecular weight of 194.11 g/mol. Its IUPAC name is 1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]propan-2-one.

Molecular Properties

Compound Name1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]propan-2-one
PubChem CID13188674
Molecular FormulaC6H5F3N2O2
Molecular Weight194.11 g/mol
Exact Mass194.03
IUPAC Name1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]propan-2-one
SMILESCC(=O)Cc1noc(C(F)(F)F)n1
InChIInChI=1S/C6H5F3N2O2/c1-3(12)2-4-10-5(13-11-4)6(7,8)9/h2H2,1H3
InChIKeyCUSWLLIFENAFCG-UHFFFAOYSA-N
XLogP1.22
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.11
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]propan-2-one?
The IUPAC name of 1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]propan-2-one (CID 13188674) is 1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]propan-2-one.
What is the SMILES notation for 1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]propan-2-one?
The canonical SMILES for 1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]propan-2-one is CC(=O)Cc1noc(C(F)(F)F)n1.
What is the InChIKey of 1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]propan-2-one?
The InChIKey is CUSWLLIFENAFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3N2O2/c1-3(12)2-4-10-5(13-11-4)6(7,8)9/h2H2,1H3.
What are the key properties of 1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]propan-2-one?
1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]propan-2-one has a molecular weight of 194.11 g/mol, XLogP of 1.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]propan-2-one is sourced from PubChem (CID 13188674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).