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

C13H20F2N2O4 — CID 103146487

IUPACethyl 2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-3-methylbutanoate
SMILESCCOC(=O)C(c1nc(CCOCC(F)F)no1)C(C)C
InChIInChI=1S/C13H20F2N2O4/c1-4-20-13(18)11(8(2)3)12-16-10(17-21-12)5-6-19-7-9(14)15/h8-9,11H,4-7H2,1-3H3
InChIKeyXHCOCMFJFJSTOF-UHFFFAOYSA-N
MW306.31 g/mol
LogP2.20
Rot. Bonds9

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

ethyl 2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-3-methylbutanoate (PubChem CID 103146487) has the molecular formula C13H20F2N2O4 and a molecular weight of 306.31 g/mol. Its IUPAC name is ethyl 2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-3-methylbutanoate
PubChem CID103146487
Molecular FormulaC13H20F2N2O4
Molecular Weight306.31 g/mol
Exact Mass306.14
IUPAC Nameethyl 2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-3-methylbutanoate
SMILESCCOC(=O)C(c1nc(CCOCC(F)F)no1)C(C)C
InChIInChI=1S/C13H20F2N2O4/c1-4-20-13(18)11(8(2)3)12-16-10(17-21-12)5-6-19-7-9(14)15/h8-9,11H,4-7H2,1-3H3
InChIKeyXHCOCMFJFJSTOF-UHFFFAOYSA-N
XLogP2.20
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 52.20
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 2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-3-methylbutanoate?
The IUPAC name of ethyl 2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-3-methylbutanoate (CID 103146487) is ethyl 2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-3-methylbutanoate.
What is the SMILES notation for ethyl 2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-3-methylbutanoate?
The canonical SMILES for ethyl 2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-3-methylbutanoate is CCOC(=O)C(c1nc(CCOCC(F)F)no1)C(C)C.
What is the InChIKey of ethyl 2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-3-methylbutanoate?
The InChIKey is XHCOCMFJFJSTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2N2O4/c1-4-20-13(18)11(8(2)3)12-16-10(17-21-12)5-6-19-7-9(14)15/h8-9,11H,4-7H2,1-3H3.
What are the key properties of ethyl 2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-3-methylbutanoate?
ethyl 2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-3-methylbutanoate has a molecular weight of 306.31 g/mol, XLogP of 2.20, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-3-methylbutanoate is sourced from PubChem (CID 103146487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).