methyl 5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-oxadiazole-2-carboxylate

C8H10F2N2O4 — CID 103210021

IUPACmethyl 5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-oxadiazole-2-carboxylate
SMILESCOC(=O)c1nnc(CCOCC(F)F)o1
InChIInChI=1S/C8H10F2N2O4/c1-14-8(13)7-12-11-6(16-7)2-3-15-4-5(9)10/h5H,2-4H2,1H3
InChIKeyGMKRTAMZRIIFIB-UHFFFAOYSA-N
MW236.17 g/mol
LogP0.68
Rot. Bonds6

About methyl 5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-oxadiazole-2-carboxylate

methyl 5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-oxadiazole-2-carboxylate (PubChem CID 103210021) has the molecular formula C8H10F2N2O4 and a molecular weight of 236.17 g/mol. Its IUPAC name is methyl 5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-oxadiazole-2-carboxylate
PubChem CID103210021
Molecular FormulaC8H10F2N2O4
Molecular Weight236.17 g/mol
Exact Mass236.06
IUPAC Namemethyl 5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-oxadiazole-2-carboxylate
SMILESCOC(=O)c1nnc(CCOCC(F)F)o1
InChIInChI=1S/C8H10F2N2O4/c1-14-8(13)7-12-11-6(16-7)2-3-15-4-5(9)10/h5H,2-4H2,1H3
InChIKeyGMKRTAMZRIIFIB-UHFFFAOYSA-N
XLogP0.68
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.17
LogP ≤ 50.68
H-Bond Donors ≤ 50
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 methyl 5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of methyl 5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-oxadiazole-2-carboxylate (CID 103210021) is methyl 5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for methyl 5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for methyl 5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-oxadiazole-2-carboxylate is COC(=O)c1nnc(CCOCC(F)F)o1.
What is the InChIKey of methyl 5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is GMKRTAMZRIIFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F2N2O4/c1-14-8(13)7-12-11-6(16-7)2-3-15-4-5(9)10/h5H,2-4H2,1H3.
What are the key properties of methyl 5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-oxadiazole-2-carboxylate?
methyl 5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 236.17 g/mol, XLogP of 0.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 103210021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).