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

C11H14F2N2O3 — CID 112619385

IUPACethyl 5-(4,4-difluorocyclohexyl)-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(C2CCC(F)(F)CC2)o1
InChIInChI=1S/C11H14F2N2O3/c1-2-17-10(16)9-15-14-8(18-9)7-3-5-11(12,13)6-4-7/h7H,2-6H2,1H3
InChIKeyDOKFZANVHNMBSJ-UHFFFAOYSA-N
MW260.24 g/mol
LogP2.54
Rot. Bonds3

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

ethyl 5-(4,4-difluorocyclohexyl)-1,3,4-oxadiazole-2-carboxylate (PubChem CID 112619385) has the molecular formula C11H14F2N2O3 and a molecular weight of 260.24 g/mol. Its IUPAC name is ethyl 5-(4,4-difluorocyclohexyl)-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4,4-difluorocyclohexyl)-1,3,4-oxadiazole-2-carboxylate
PubChem CID112619385
Molecular FormulaC11H14F2N2O3
Molecular Weight260.24 g/mol
Exact Mass260.10
IUPAC Nameethyl 5-(4,4-difluorocyclohexyl)-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(C2CCC(F)(F)CC2)o1
InChIInChI=1S/C11H14F2N2O3/c1-2-17-10(16)9-15-14-8(18-9)7-3-5-11(12,13)6-4-7/h7H,2-6H2,1H3
InChIKeyDOKFZANVHNMBSJ-UHFFFAOYSA-N
XLogP2.54
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.24
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4,4-difluorocyclohexyl)-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of ethyl 5-(4,4-difluorocyclohexyl)-1,3,4-oxadiazole-2-carboxylate (CID 112619385) is ethyl 5-(4,4-difluorocyclohexyl)-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-(4,4-difluorocyclohexyl)-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-(4,4-difluorocyclohexyl)-1,3,4-oxadiazole-2-carboxylate is CCOC(=O)c1nnc(C2CCC(F)(F)CC2)o1.
What is the InChIKey of ethyl 5-(4,4-difluorocyclohexyl)-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is DOKFZANVHNMBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2N2O3/c1-2-17-10(16)9-15-14-8(18-9)7-3-5-11(12,13)6-4-7/h7H,2-6H2,1H3.
What are the key properties of ethyl 5-(4,4-difluorocyclohexyl)-1,3,4-oxadiazole-2-carboxylate?
ethyl 5-(4,4-difluorocyclohexyl)-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 260.24 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4,4-difluorocyclohexyl)-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 112619385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).