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

C12H16F2N2O4 — CID 103146506

IUPACethyl 1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2nc(CCOCC(F)F)no2)CC1
InChIInChI=1S/C12H16F2N2O4/c1-2-19-11(17)12(4-5-12)10-15-9(16-20-10)3-6-18-7-8(13)14/h8H,2-7H2,1H3
InChIKeyOZWDGJXDOZFPBS-UHFFFAOYSA-N
MW290.27 g/mol
LogP1.49
Rot. Bonds8

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

ethyl 1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate (PubChem CID 103146506) has the molecular formula C12H16F2N2O4 and a molecular weight of 290.27 g/mol. Its IUPAC name is ethyl 1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate
PubChem CID103146506
Molecular FormulaC12H16F2N2O4
Molecular Weight290.27 g/mol
Exact Mass290.11
IUPAC Nameethyl 1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2nc(CCOCC(F)F)no2)CC1
InChIInChI=1S/C12H16F2N2O4/c1-2-19-11(17)12(4-5-12)10-15-9(16-20-10)3-6-18-7-8(13)14/h8H,2-7H2,1H3
InChIKeyOZWDGJXDOZFPBS-UHFFFAOYSA-N
XLogP1.49
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 51.49
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 ethyl 1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate (CID 103146506) is ethyl 1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate is CCOC(=O)C1(c2nc(CCOCC(F)F)no2)CC1.
What is the InChIKey of ethyl 1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate?
The InChIKey is OZWDGJXDOZFPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O4/c1-2-19-11(17)12(4-5-12)10-15-9(16-20-10)3-6-18-7-8(13)14/h8H,2-7H2,1H3.
What are the key properties of ethyl 1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate?
ethyl 1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate has a molecular weight of 290.27 g/mol, XLogP of 1.49, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate is sourced from PubChem (CID 103146506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).