1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]ethanol

C8H12F2N2O3 — CID 103150980

IUPAC1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]ethanol
SMILESCC(O)c1nc(CCOCC(F)F)no1
InChIInChI=1S/C8H12F2N2O3/c1-5(13)8-11-7(12-15-8)2-3-14-4-6(9)10/h5-6,13H,2-4H2,1H3
InChIKeyCHMCNYMBGVMNRB-UHFFFAOYSA-N
MW222.19 g/mol
LogP0.95
Rot. Bonds6

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

1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]ethanol (PubChem CID 103150980) has the molecular formula C8H12F2N2O3 and a molecular weight of 222.19 g/mol. Its IUPAC name is 1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]ethanol.

Molecular Properties

Compound Name1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]ethanol
PubChem CID103150980
Molecular FormulaC8H12F2N2O3
Molecular Weight222.19 g/mol
Exact Mass222.08
IUPAC Name1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]ethanol
SMILESCC(O)c1nc(CCOCC(F)F)no1
InChIInChI=1S/C8H12F2N2O3/c1-5(13)8-11-7(12-15-8)2-3-14-4-6(9)10/h5-6,13H,2-4H2,1H3
InChIKeyCHMCNYMBGVMNRB-UHFFFAOYSA-N
XLogP0.95
TPSA68.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.19
LogP ≤ 50.95
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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Related Compounds

(3-Ethyl-1,2,4-oxadiazol-5-yl)methanol
CID 28063865
1-[5-(1,1,2,2,2-Pentafluoroethyl)-1,2,4-oxadiazol-3-yl]ethanol
CID 54324210
1-[3-(2-Aminoethyl)-1,2,4-oxadiazol-5-yl]ethanol;2,2,2-trifluoroacetic acid
CID 68755160
1-(3-Ethyl-1,2,4-oxadiazol-5-yl)-2,2,2-trifluoroethanol
CID 123837661
1-[3-(2,2,2-Trifluoroethyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 63349418
1,1,1-Trifluoro-3-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 63349562
1,1-Difluoro-3-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 63349696
[3-(2,2,2-Trifluoroethyl)-1,2,4-oxadiazol-5-yl]methanol
CID 63757782
3-[3-(1-Ethoxyethyl)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-ol
CID 64534441
3-[3-(1-Ethoxyethyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-ol
CID 64534442
3-[3-(Ethoxymethyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-ol
CID 65667648
3-[3-(Ethoxymethyl)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-ol
CID 65667872

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]ethanol?
The IUPAC name of 1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]ethanol (CID 103150980) is 1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]ethanol.
What is the SMILES notation for 1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]ethanol?
The canonical SMILES for 1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]ethanol is CC(O)c1nc(CCOCC(F)F)no1.
What is the InChIKey of 1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]ethanol?
The InChIKey is CHMCNYMBGVMNRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2N2O3/c1-5(13)8-11-7(12-15-8)2-3-14-4-6(9)10/h5-6,13H,2-4H2,1H3.
What are the key properties of 1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]ethanol?
1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]ethanol has a molecular weight of 222.19 g/mol, XLogP of 0.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]ethanol is sourced from PubChem (CID 103150980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).