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

C6H6F2N2O3 — CID 156785282

IUPACethyl 4-(difluoromethyl)-1,2,5-oxadiazole-3-carboxylate
SMILESCCOC(=O)c1nonc1C(F)F
InChIInChI=1S/C6H6F2N2O3/c1-2-12-6(11)4-3(5(7)8)9-13-10-4/h5H,2H2,1H3
InChIKeyWMJNEGOAFTVFIY-UHFFFAOYSA-N
MW192.12 g/mol
LogP1.18
Rot. Bonds3

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

ethyl 4-(difluoromethyl)-1,2,5-oxadiazole-3-carboxylate (PubChem CID 156785282) has the molecular formula C6H6F2N2O3 and a molecular weight of 192.12 g/mol. Its IUPAC name is ethyl 4-(difluoromethyl)-1,2,5-oxadiazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(difluoromethyl)-1,2,5-oxadiazole-3-carboxylate
PubChem CID156785282
Molecular FormulaC6H6F2N2O3
Molecular Weight192.12 g/mol
Exact Mass192.03
IUPAC Nameethyl 4-(difluoromethyl)-1,2,5-oxadiazole-3-carboxylate
SMILESCCOC(=O)c1nonc1C(F)F
InChIInChI=1S/C6H6F2N2O3/c1-2-12-6(11)4-3(5(7)8)9-13-10-4/h5H,2H2,1H3
InChIKeyWMJNEGOAFTVFIY-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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(difluoromethyl)-1,2,5-oxadiazole-3-carboxylate?
The IUPAC name of ethyl 4-(difluoromethyl)-1,2,5-oxadiazole-3-carboxylate (CID 156785282) is ethyl 4-(difluoromethyl)-1,2,5-oxadiazole-3-carboxylate.
What is the SMILES notation for ethyl 4-(difluoromethyl)-1,2,5-oxadiazole-3-carboxylate?
The canonical SMILES for ethyl 4-(difluoromethyl)-1,2,5-oxadiazole-3-carboxylate is CCOC(=O)c1nonc1C(F)F.
What is the InChIKey of ethyl 4-(difluoromethyl)-1,2,5-oxadiazole-3-carboxylate?
The InChIKey is WMJNEGOAFTVFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F2N2O3/c1-2-12-6(11)4-3(5(7)8)9-13-10-4/h5H,2H2,1H3.
What are the key properties of ethyl 4-(difluoromethyl)-1,2,5-oxadiazole-3-carboxylate?
ethyl 4-(difluoromethyl)-1,2,5-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 4-(difluoromethyl)-1,2,5-oxadiazole-3-carboxylate is sourced from PubChem (CID 156785282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).