3-(oxan-4-yl)-5-[2-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole

C13H12F3N3O2 — CID 91651703

IUPAC3-(oxan-4-yl)-5-[2-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1ncccc1-c1nc(C2CCOCC2)no1
InChIInChI=1S/C13H12F3N3O2/c14-13(15,16)10-9(2-1-5-17-10)12-18-11(19-21-12)8-3-6-20-7-4-8/h1-2,5,8H,3-4,6-7H2
InChIKeyAGADEYCDBYZDCV-UHFFFAOYSA-N
MW299.25 g/mol
LogP3.04
Rot. Bonds2

About 3-(oxan-4-yl)-5-[2-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole

3-(oxan-4-yl)-5-[2-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole (PubChem CID 91651703) has the molecular formula C13H12F3N3O2 and a molecular weight of 299.25 g/mol. Its IUPAC name is 3-(oxan-4-yl)-5-[2-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(oxan-4-yl)-5-[2-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole
PubChem CID91651703
Molecular FormulaC13H12F3N3O2
Molecular Weight299.25 g/mol
Exact Mass299.09
IUPAC Name3-(oxan-4-yl)-5-[2-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1ncccc1-c1nc(C2CCOCC2)no1
InChIInChI=1S/C13H12F3N3O2/c14-13(15,16)10-9(2-1-5-17-10)12-18-11(19-21-12)8-3-6-20-7-4-8/h1-2,5,8H,3-4,6-7H2
InChIKeyAGADEYCDBYZDCV-UHFFFAOYSA-N
XLogP3.04
TPSA61.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(oxan-4-yl)-5-[2-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(oxan-4-yl)-5-[2-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole (CID 91651703) is 3-(oxan-4-yl)-5-[2-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(oxan-4-yl)-5-[2-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(oxan-4-yl)-5-[2-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole is FC(F)(F)c1ncccc1-c1nc(C2CCOCC2)no1.
What is the InChIKey of 3-(oxan-4-yl)-5-[2-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole?
The InChIKey is AGADEYCDBYZDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O2/c14-13(15,16)10-9(2-1-5-17-10)12-18-11(19-21-12)8-3-6-20-7-4-8/h1-2,5,8H,3-4,6-7H2.
What are the key properties of 3-(oxan-4-yl)-5-[2-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole?
3-(oxan-4-yl)-5-[2-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole has a molecular weight of 299.25 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-4-yl)-5-[2-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole is sourced from PubChem (CID 91651703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).