3-[2-(2,2-difluoroethoxy)ethyl]-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole

C11H17F2N3O2 — CID 103146225

IUPAC3-[2-(2,2-difluoroethoxy)ethyl]-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
SMILESCC1(c2nc(CCOCC(F)F)no2)CCNC1
InChIInChI=1S/C11H17F2N3O2/c1-11(3-4-14-7-11)10-15-9(16-18-10)2-5-17-6-8(12)13/h8,14H,2-7H2,1H3
InChIKeyXQMBVYKQRFJJDZ-UHFFFAOYSA-N
MW261.27 g/mol
LogP1.14
Rot. Bonds6

About 3-[2-(2,2-difluoroethoxy)ethyl]-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole

3-[2-(2,2-difluoroethoxy)ethyl]-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole (PubChem CID 103146225) has the molecular formula C11H17F2N3O2 and a molecular weight of 261.27 g/mol. Its IUPAC name is 3-[2-(2,2-difluoroethoxy)ethyl]-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[2-(2,2-difluoroethoxy)ethyl]-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
PubChem CID103146225
Molecular FormulaC11H17F2N3O2
Molecular Weight261.27 g/mol
Exact Mass261.13
IUPAC Name3-[2-(2,2-difluoroethoxy)ethyl]-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
SMILESCC1(c2nc(CCOCC(F)F)no2)CCNC1
InChIInChI=1S/C11H17F2N3O2/c1-11(3-4-14-7-11)10-15-9(16-18-10)2-5-17-6-8(12)13/h8,14H,2-7H2,1H3
InChIKeyXQMBVYKQRFJJDZ-UHFFFAOYSA-N
XLogP1.14
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,2-difluoroethoxy)ethyl]-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-[2-(2,2-difluoroethoxy)ethyl]-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole (CID 103146225) is 3-[2-(2,2-difluoroethoxy)ethyl]-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[2-(2,2-difluoroethoxy)ethyl]-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[2-(2,2-difluoroethoxy)ethyl]-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole is CC1(c2nc(CCOCC(F)F)no2)CCNC1.
What is the InChIKey of 3-[2-(2,2-difluoroethoxy)ethyl]-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole?
The InChIKey is XQMBVYKQRFJJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2N3O2/c1-11(3-4-14-7-11)10-15-9(16-18-10)2-5-17-6-8(12)13/h8,14H,2-7H2,1H3.
What are the key properties of 3-[2-(2,2-difluoroethoxy)ethyl]-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole?
3-[2-(2,2-difluoroethoxy)ethyl]-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole has a molecular weight of 261.27 g/mol, XLogP of 1.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2-difluoroethoxy)ethyl]-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 103146225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).