ethyl 5-[2-(trifluoromethyl)cyclohexyl]-1,3,4-oxadiazole-2-carboxylate

C12H15F3N2O3 — CID 104538324

IUPACethyl 5-[2-(trifluoromethyl)cyclohexyl]-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(C2CCCCC2C(F)(F)F)o1
InChIInChI=1S/C12H15F3N2O3/c1-2-19-11(18)10-17-16-9(20-10)7-5-3-4-6-8(7)12(13,14)15/h7-8H,2-6H2,1H3
InChIKeyLNXRWWJUOAPGRL-UHFFFAOYSA-N
MW292.26 g/mol
LogP3.08
Rot. Bonds3

About ethyl 5-[2-(trifluoromethyl)cyclohexyl]-1,3,4-oxadiazole-2-carboxylate

ethyl 5-[2-(trifluoromethyl)cyclohexyl]-1,3,4-oxadiazole-2-carboxylate (PubChem CID 104538324) has the molecular formula C12H15F3N2O3 and a molecular weight of 292.26 g/mol. Its IUPAC name is ethyl 5-[2-(trifluoromethyl)cyclohexyl]-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(trifluoromethyl)cyclohexyl]-1,3,4-oxadiazole-2-carboxylate
PubChem CID104538324
Molecular FormulaC12H15F3N2O3
Molecular Weight292.26 g/mol
Exact Mass292.10
IUPAC Nameethyl 5-[2-(trifluoromethyl)cyclohexyl]-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(C2CCCCC2C(F)(F)F)o1
InChIInChI=1S/C12H15F3N2O3/c1-2-19-11(18)10-17-16-9(20-10)7-5-3-4-6-8(7)12(13,14)15/h7-8H,2-6H2,1H3
InChIKeyLNXRWWJUOAPGRL-UHFFFAOYSA-N
XLogP3.08
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(trifluoromethyl)cyclohexyl]-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of ethyl 5-[2-(trifluoromethyl)cyclohexyl]-1,3,4-oxadiazole-2-carboxylate (CID 104538324) is ethyl 5-[2-(trifluoromethyl)cyclohexyl]-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-[2-(trifluoromethyl)cyclohexyl]-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-[2-(trifluoromethyl)cyclohexyl]-1,3,4-oxadiazole-2-carboxylate is CCOC(=O)c1nnc(C2CCCCC2C(F)(F)F)o1.
What is the InChIKey of ethyl 5-[2-(trifluoromethyl)cyclohexyl]-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is LNXRWWJUOAPGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O3/c1-2-19-11(18)10-17-16-9(20-10)7-5-3-4-6-8(7)12(13,14)15/h7-8H,2-6H2,1H3.
What are the key properties of ethyl 5-[2-(trifluoromethyl)cyclohexyl]-1,3,4-oxadiazole-2-carboxylate?
ethyl 5-[2-(trifluoromethyl)cyclohexyl]-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 292.26 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(trifluoromethyl)cyclohexyl]-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 104538324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).