3-propan-2-yl-5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole

C7H9F3N2O — CID 20755082

IUPAC3-propan-2-yl-5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole
SMILESCC(C)c1noc(CC(F)(F)F)n1
InChIInChI=1S/C7H9F3N2O/c1-4(2)6-11-5(13-12-6)3-7(8,9)10/h4H,3H2,1-2H3
InChIKeyYLOQVQFZLDPTDD-UHFFFAOYSA-N
MW194.16 g/mol
LogP2.30
Rot. Bonds2

About 3-propan-2-yl-5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole

3-propan-2-yl-5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole (PubChem CID 20755082) has the molecular formula C7H9F3N2O and a molecular weight of 194.16 g/mol. Its IUPAC name is 3-propan-2-yl-5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-propan-2-yl-5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole
PubChem CID20755082
Molecular FormulaC7H9F3N2O
Molecular Weight194.16 g/mol
Exact Mass194.07
IUPAC Name3-propan-2-yl-5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole
SMILESCC(C)c1noc(CC(F)(F)F)n1
InChIInChI=1S/C7H9F3N2O/c1-4(2)6-11-5(13-12-6)3-7(8,9)10/h4H,3H2,1-2H3
InChIKeyYLOQVQFZLDPTDD-UHFFFAOYSA-N
XLogP2.30
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.16
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-propan-2-yl-5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole (CID 20755082) is 3-propan-2-yl-5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-propan-2-yl-5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-propan-2-yl-5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole is CC(C)c1noc(CC(F)(F)F)n1.
What is the InChIKey of 3-propan-2-yl-5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole?
The InChIKey is YLOQVQFZLDPTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N2O/c1-4(2)6-11-5(13-12-6)3-7(8,9)10/h4H,3H2,1-2H3.
What are the key properties of 3-propan-2-yl-5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole?
3-propan-2-yl-5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole has a molecular weight of 194.16 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 20755082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).