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

C9H12F2N2O4 — CID 103146501

IUPACethyl 3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazole-5-carboxylate
SMILESCCOC(=O)c1nc(CCOCC(F)F)no1
InChIInChI=1S/C9H12F2N2O4/c1-2-16-9(14)8-12-7(13-17-8)3-4-15-5-6(10)11/h6H,2-5H2,1H3
InChIKeyKQSCFAWNQQFELT-UHFFFAOYSA-N
MW250.20 g/mol
LogP1.07
Rot. Bonds7

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

ethyl 3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazole-5-carboxylate (PubChem CID 103146501) has the molecular formula C9H12F2N2O4 and a molecular weight of 250.20 g/mol. Its IUPAC name is ethyl 3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazole-5-carboxylate
PubChem CID103146501
Molecular FormulaC9H12F2N2O4
Molecular Weight250.20 g/mol
Exact Mass250.08
IUPAC Nameethyl 3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazole-5-carboxylate
SMILESCCOC(=O)c1nc(CCOCC(F)F)no1
InChIInChI=1S/C9H12F2N2O4/c1-2-16-9(14)8-12-7(13-17-8)3-4-15-5-6(10)11/h6H,2-5H2,1H3
InChIKeyKQSCFAWNQQFELT-UHFFFAOYSA-N
XLogP1.07
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.20
LogP ≤ 51.07
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 3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazole-5-carboxylate?
The IUPAC name of ethyl 3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazole-5-carboxylate (CID 103146501) is ethyl 3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazole-5-carboxylate?
The canonical SMILES for ethyl 3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazole-5-carboxylate is CCOC(=O)c1nc(CCOCC(F)F)no1.
What is the InChIKey of ethyl 3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazole-5-carboxylate?
The InChIKey is KQSCFAWNQQFELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N2O4/c1-2-16-9(14)8-12-7(13-17-8)3-4-15-5-6(10)11/h6H,2-5H2,1H3.
What are the key properties of ethyl 3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazole-5-carboxylate?
ethyl 3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazole-5-carboxylate has a molecular weight of 250.20 g/mol, XLogP of 1.07, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazole-5-carboxylate is sourced from PubChem (CID 103146501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).