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

C6H5F3N2O3 — CID 112619082

IUPACmethyl 5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazole-2-carboxylate
SMILESCOC(=O)c1nnc(CC(F)(F)F)o1
InChIInChI=1S/C6H5F3N2O3/c1-13-5(12)4-11-10-3(14-4)2-6(7,8)9/h2H2,1H3
InChIKeyCZEDLHVHVFKVFM-UHFFFAOYSA-N
MW210.11 g/mol
LogP0.96
Rot. Bonds2

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

methyl 5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazole-2-carboxylate (PubChem CID 112619082) has the molecular formula C6H5F3N2O3 and a molecular weight of 210.11 g/mol. Its IUPAC name is methyl 5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazole-2-carboxylate
PubChem CID112619082
Molecular FormulaC6H5F3N2O3
Molecular Weight210.11 g/mol
Exact Mass210.03
IUPAC Namemethyl 5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazole-2-carboxylate
SMILESCOC(=O)c1nnc(CC(F)(F)F)o1
InChIInChI=1S/C6H5F3N2O3/c1-13-5(12)4-11-10-3(14-4)2-6(7,8)9/h2H2,1H3
InChIKeyCZEDLHVHVFKVFM-UHFFFAOYSA-N
XLogP0.96
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.11
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of methyl 5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazole-2-carboxylate (CID 112619082) is methyl 5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for methyl 5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for methyl 5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazole-2-carboxylate is COC(=O)c1nnc(CC(F)(F)F)o1.
What is the InChIKey of methyl 5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is CZEDLHVHVFKVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3N2O3/c1-13-5(12)4-11-10-3(14-4)2-6(7,8)9/h2H2,1H3.
What are the key properties of methyl 5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazole-2-carboxylate?
methyl 5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 210.11 g/mol, XLogP of 0.96, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 112619082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).