5-[2-(difluoromethoxy)phenyl]-3-pyrrolidin-2-yl-1,2,4-oxadiazole

C13H13F2N3O2 — CID 63317222

IUPAC5-[2-(difluoromethoxy)phenyl]-3-pyrrolidin-2-yl-1,2,4-oxadiazole
SMILESFC(F)Oc1ccccc1-c1nc(C2CCCN2)no1
InChIInChI=1S/C13H13F2N3O2/c14-13(15)19-10-6-2-1-4-8(10)12-17-11(18-20-12)9-5-3-7-16-9/h1-2,4,6,9,13,16H,3,5,7H2
InChIKeyHKBRUSRUFYPFGH-UHFFFAOYSA-N
MW281.26 g/mol
LogP2.76
Rot. Bonds4

About 5-[2-(difluoromethoxy)phenyl]-3-pyrrolidin-2-yl-1,2,4-oxadiazole

5-[2-(difluoromethoxy)phenyl]-3-pyrrolidin-2-yl-1,2,4-oxadiazole (PubChem CID 63317222) has the molecular formula C13H13F2N3O2 and a molecular weight of 281.26 g/mol. Its IUPAC name is 5-[2-(difluoromethoxy)phenyl]-3-pyrrolidin-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[2-(difluoromethoxy)phenyl]-3-pyrrolidin-2-yl-1,2,4-oxadiazole
PubChem CID63317222
Molecular FormulaC13H13F2N3O2
Molecular Weight281.26 g/mol
Exact Mass281.10
IUPAC Name5-[2-(difluoromethoxy)phenyl]-3-pyrrolidin-2-yl-1,2,4-oxadiazole
SMILESFC(F)Oc1ccccc1-c1nc(C2CCCN2)no1
InChIInChI=1S/C13H13F2N3O2/c14-13(15)19-10-6-2-1-4-8(10)12-17-11(18-20-12)9-5-3-7-16-9/h1-2,4,6,9,13,16H,3,5,7H2
InChIKeyHKBRUSRUFYPFGH-UHFFFAOYSA-N
XLogP2.76
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(difluoromethoxy)phenyl]-3-pyrrolidin-2-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[2-(difluoromethoxy)phenyl]-3-pyrrolidin-2-yl-1,2,4-oxadiazole (CID 63317222) is 5-[2-(difluoromethoxy)phenyl]-3-pyrrolidin-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[2-(difluoromethoxy)phenyl]-3-pyrrolidin-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[2-(difluoromethoxy)phenyl]-3-pyrrolidin-2-yl-1,2,4-oxadiazole is FC(F)Oc1ccccc1-c1nc(C2CCCN2)no1.
What is the InChIKey of 5-[2-(difluoromethoxy)phenyl]-3-pyrrolidin-2-yl-1,2,4-oxadiazole?
The InChIKey is HKBRUSRUFYPFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N3O2/c14-13(15)19-10-6-2-1-4-8(10)12-17-11(18-20-12)9-5-3-7-16-9/h1-2,4,6,9,13,16H,3,5,7H2.
What are the key properties of 5-[2-(difluoromethoxy)phenyl]-3-pyrrolidin-2-yl-1,2,4-oxadiazole?
5-[2-(difluoromethoxy)phenyl]-3-pyrrolidin-2-yl-1,2,4-oxadiazole has a molecular weight of 281.26 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(difluoromethoxy)phenyl]-3-pyrrolidin-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 63317222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).