methyl 5-(1,1,2,2-tetrafluoroethyl)-1,3,4-oxadiazole-2-carboxylate

C6H4F4N2O3 — CID 104538280

IUPACmethyl 5-(1,1,2,2-tetrafluoroethyl)-1,3,4-oxadiazole-2-carboxylate
SMILESCOC(=O)c1nnc(C(F)(F)C(F)F)o1
InChIInChI=1S/C6H4F4N2O3/c1-14-3(13)2-11-12-5(15-2)6(9,10)4(7)8/h4H,1H3
InChIKeyGXNSKZVPNGWYDR-UHFFFAOYSA-N
MW228.10 g/mol
LogP1.21
Rot. Bonds3

About methyl 5-(1,1,2,2-tetrafluoroethyl)-1,3,4-oxadiazole-2-carboxylate

methyl 5-(1,1,2,2-tetrafluoroethyl)-1,3,4-oxadiazole-2-carboxylate (PubChem CID 104538280) has the molecular formula C6H4F4N2O3 and a molecular weight of 228.10 g/mol. Its IUPAC name is methyl 5-(1,1,2,2-tetrafluoroethyl)-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(1,1,2,2-tetrafluoroethyl)-1,3,4-oxadiazole-2-carboxylate
PubChem CID104538280
Molecular FormulaC6H4F4N2O3
Molecular Weight228.10 g/mol
Exact Mass228.02
IUPAC Namemethyl 5-(1,1,2,2-tetrafluoroethyl)-1,3,4-oxadiazole-2-carboxylate
SMILESCOC(=O)c1nnc(C(F)(F)C(F)F)o1
InChIInChI=1S/C6H4F4N2O3/c1-14-3(13)2-11-12-5(15-2)6(9,10)4(7)8/h4H,1H3
InChIKeyGXNSKZVPNGWYDR-UHFFFAOYSA-N
XLogP1.21
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.10
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze methyl 5-(1,1,2,2-tetrafluoroethyl)-1,3,4-oxadiazole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-(1,1,2,2-tetrafluoroethyl)-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of methyl 5-(1,1,2,2-tetrafluoroethyl)-1,3,4-oxadiazole-2-carboxylate (CID 104538280) is methyl 5-(1,1,2,2-tetrafluoroethyl)-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for methyl 5-(1,1,2,2-tetrafluoroethyl)-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for methyl 5-(1,1,2,2-tetrafluoroethyl)-1,3,4-oxadiazole-2-carboxylate is COC(=O)c1nnc(C(F)(F)C(F)F)o1.
What is the InChIKey of methyl 5-(1,1,2,2-tetrafluoroethyl)-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is GXNSKZVPNGWYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F4N2O3/c1-14-3(13)2-11-12-5(15-2)6(9,10)4(7)8/h4H,1H3.
What are the key properties of methyl 5-(1,1,2,2-tetrafluoroethyl)-1,3,4-oxadiazole-2-carboxylate?
methyl 5-(1,1,2,2-tetrafluoroethyl)-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 228.10 g/mol, XLogP of 1.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(1,1,2,2-tetrafluoroethyl)-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 104538280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).