4-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-N-ethyloxolan-3-amine

C12H19F2N3O3 — CID 103146456

IUPAC4-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-N-ethyloxolan-3-amine
SMILESCCNC1COCC1c1nc(CCOCC(F)F)no1
InChIInChI=1S/C12H19F2N3O3/c1-2-15-9-6-19-5-8(9)12-16-11(17-20-12)3-4-18-7-10(13)14/h8-10,15H,2-7H2,1H3
InChIKeyXXGXLGYCQGKJHS-UHFFFAOYSA-N
MW291.30 g/mol
LogP0.99
Rot. Bonds8

About 4-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-N-ethyloxolan-3-amine

4-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-N-ethyloxolan-3-amine (PubChem CID 103146456) has the molecular formula C12H19F2N3O3 and a molecular weight of 291.30 g/mol. Its IUPAC name is 4-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-N-ethyloxolan-3-amine.

Molecular Properties

Compound Name4-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-N-ethyloxolan-3-amine
PubChem CID103146456
Molecular FormulaC12H19F2N3O3
Molecular Weight291.30 g/mol
Exact Mass291.14
IUPAC Name4-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-N-ethyloxolan-3-amine
SMILESCCNC1COCC1c1nc(CCOCC(F)F)no1
InChIInChI=1S/C12H19F2N3O3/c1-2-15-9-6-19-5-8(9)12-16-11(17-20-12)3-4-18-7-10(13)14/h8-10,15H,2-7H2,1H3
InChIKeyXXGXLGYCQGKJHS-UHFFFAOYSA-N
XLogP0.99
TPSA69.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-N-ethyloxolan-3-amine?
The IUPAC name of 4-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-N-ethyloxolan-3-amine (CID 103146456) is 4-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-N-ethyloxolan-3-amine.
What is the SMILES notation for 4-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-N-ethyloxolan-3-amine?
The canonical SMILES for 4-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-N-ethyloxolan-3-amine is CCNC1COCC1c1nc(CCOCC(F)F)no1.
What is the InChIKey of 4-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-N-ethyloxolan-3-amine?
The InChIKey is XXGXLGYCQGKJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2N3O3/c1-2-15-9-6-19-5-8(9)12-16-11(17-20-12)3-4-18-7-10(13)14/h8-10,15H,2-7H2,1H3.
What are the key properties of 4-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-N-ethyloxolan-3-amine?
4-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-N-ethyloxolan-3-amine has a molecular weight of 291.30 g/mol, XLogP of 0.99, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-N-ethyloxolan-3-amine is sourced from PubChem (CID 103146456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).