ethyl 5-(difluoromethyl)-1,2,4-oxadiazole-3-carboxylate

C6H6F2N2O3 — CID 104632904

IUPACethyl 5-(difluoromethyl)-1,2,4-oxadiazole-3-carboxylate
SMILESCCOC(=O)c1noc(C(F)F)n1
InChIInChI=1S/C6H6F2N2O3/c1-2-12-6(11)4-9-5(3(7)8)13-10-4/h3H,2H2,1H3
InChIKeyLVWPMIHPQNMKLB-UHFFFAOYSA-N
MW192.12 g/mol
LogP1.18
Rot. Bonds3

About ethyl 5-(difluoromethyl)-1,2,4-oxadiazole-3-carboxylate

ethyl 5-(difluoromethyl)-1,2,4-oxadiazole-3-carboxylate (PubChem CID 104632904) has the molecular formula C6H6F2N2O3 and a molecular weight of 192.12 g/mol. Its IUPAC name is ethyl 5-(difluoromethyl)-1,2,4-oxadiazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(difluoromethyl)-1,2,4-oxadiazole-3-carboxylate
PubChem CID104632904
Molecular FormulaC6H6F2N2O3
Molecular Weight192.12 g/mol
Exact Mass192.03
IUPAC Nameethyl 5-(difluoromethyl)-1,2,4-oxadiazole-3-carboxylate
SMILESCCOC(=O)c1noc(C(F)F)n1
InChIInChI=1S/C6H6F2N2O3/c1-2-12-6(11)4-9-5(3(7)8)13-10-4/h3H,2H2,1H3
InChIKeyLVWPMIHPQNMKLB-UHFFFAOYSA-N
XLogP1.18
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.12
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 5-(chloromethyl)-1,2,4-oxadiazole-3-carboxylate
CID 42605226
Ethyl 5-methyl-[1,2,4]oxadiazole-3-carboxylate
CID 13597566
Ethyl 3-methyl-1,2,4-oxadiazole-5-carboxylate
CID 21498827
Ethyl 5-(trifluoromethyl)-1,2,4-oxadiazole-3-carboxylate
CID 46835429
Ethyl 3-(methoxymethyl)-1,2,4-oxadiazole-5-carboxylate
CID 63358121
Lithium(1+) ion 5-methyl-1,2,4-oxadiazole-3-carboxylate
CID 134690810
Ethyl 5-amino-1,2,4-oxadiazole-3-carboxylate
CID 59324055
Ethyl 3-(trifluoromethyl)-1,2,4-oxadiazole-5-carboxylate
CID 52987851
Potassium 5-(methoxymethyl)-1,2,4-oxadiazole-3-carboxylate
CID 75419918
Potassium 3-(methoxymethyl)-1,2,4-oxadiazole-5-carboxylate
CID 137965729
5-Methyl-1,2,4-oxadiazole-3-carboxylic acid
CID 23448650
3-[(1,1-Difluoro-2,2-dimethylpropoxy)methyl]-5-methyl-1,2,4-oxadiazole
CID 58044652

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(difluoromethyl)-1,2,4-oxadiazole-3-carboxylate?
The IUPAC name of ethyl 5-(difluoromethyl)-1,2,4-oxadiazole-3-carboxylate (CID 104632904) is ethyl 5-(difluoromethyl)-1,2,4-oxadiazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(difluoromethyl)-1,2,4-oxadiazole-3-carboxylate?
The canonical SMILES for ethyl 5-(difluoromethyl)-1,2,4-oxadiazole-3-carboxylate is CCOC(=O)c1noc(C(F)F)n1.
What is the InChIKey of ethyl 5-(difluoromethyl)-1,2,4-oxadiazole-3-carboxylate?
The InChIKey is LVWPMIHPQNMKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F2N2O3/c1-2-12-6(11)4-9-5(3(7)8)13-10-4/h3H,2H2,1H3.
What are the key properties of ethyl 5-(difluoromethyl)-1,2,4-oxadiazole-3-carboxylate?
ethyl 5-(difluoromethyl)-1,2,4-oxadiazole-3-carboxylate has a molecular weight of 192.12 g/mol, XLogP of 1.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(difluoromethyl)-1,2,4-oxadiazole-3-carboxylate is sourced from PubChem (CID 104632904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).