methyl 4-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate

C12H15F3N2O3 — CID 66678019

IUPACmethyl 4-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(c2nnc(CC(F)(F)F)o2)CC1
InChIInChI=1S/C12H15F3N2O3/c1-19-11(18)8-4-2-7(3-5-8)10-17-16-9(20-10)6-12(13,14)15/h7-8H,2-6H2,1H3
InChIKeyRMBCDGDRDIMJSW-UHFFFAOYSA-N
MW292.26 g/mol
LogP2.62
Rot. Bonds3

About methyl 4-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate

methyl 4-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate (PubChem CID 66678019) has the molecular formula C12H15F3N2O3 and a molecular weight of 292.26 g/mol. Its IUPAC name is methyl 4-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate
PubChem CID66678019
Molecular FormulaC12H15F3N2O3
Molecular Weight292.26 g/mol
Exact Mass292.10
IUPAC Namemethyl 4-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(c2nnc(CC(F)(F)F)o2)CC1
InChIInChI=1S/C12H15F3N2O3/c1-19-11(18)8-4-2-7(3-5-8)10-17-16-9(20-10)6-12(13,14)15/h7-8H,2-6H2,1H3
InChIKeyRMBCDGDRDIMJSW-UHFFFAOYSA-N
XLogP2.62
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 ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate (CID 66678019) is methyl 4-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate is COC(=O)C1CCC(c2nnc(CC(F)(F)F)o2)CC1.
What is the InChIKey of methyl 4-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate?
The InChIKey is RMBCDGDRDIMJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O3/c1-19-11(18)8-4-2-7(3-5-8)10-17-16-9(20-10)6-12(13,14)15/h7-8H,2-6H2,1H3.
What are the key properties of methyl 4-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate?
methyl 4-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate has a molecular weight of 292.26 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 66678019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).