methyl 4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]cyclohexane-1-carboxylate

C12H18F3NO4 — CID 114450656

IUPACmethyl 4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(OCC(=O)NCC(F)(F)F)CC1
InChIInChI=1S/C12H18F3NO4/c1-19-11(18)8-2-4-9(5-3-8)20-6-10(17)16-7-12(13,14)15/h8-9H,2-7H2,1H3,(H,16,17)
InChIKeyBZDCLVWRTUXTFW-UHFFFAOYSA-N
MW297.27 g/mol
LogP1.41
Rot. Bonds5

About methyl 4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]cyclohexane-1-carboxylate

methyl 4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]cyclohexane-1-carboxylate (PubChem CID 114450656) has the molecular formula C12H18F3NO4 and a molecular weight of 297.27 g/mol. Its IUPAC name is methyl 4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]cyclohexane-1-carboxylate
PubChem CID114450656
Molecular FormulaC12H18F3NO4
Molecular Weight297.27 g/mol
Exact Mass297.12
IUPAC Namemethyl 4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(OCC(=O)NCC(F)(F)F)CC1
InChIInChI=1S/C12H18F3NO4/c1-19-11(18)8-2-4-9(5-3-8)20-6-10(17)16-7-12(13,14)15/h8-9H,2-7H2,1H3,(H,16,17)
InChIKeyBZDCLVWRTUXTFW-UHFFFAOYSA-N
XLogP1.41
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]cyclohexane-1-carboxylate (CID 114450656) is methyl 4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]cyclohexane-1-carboxylate is COC(=O)C1CCC(OCC(=O)NCC(F)(F)F)CC1.
What is the InChIKey of methyl 4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]cyclohexane-1-carboxylate?
The InChIKey is BZDCLVWRTUXTFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO4/c1-19-11(18)8-2-4-9(5-3-8)20-6-10(17)16-7-12(13,14)15/h8-9H,2-7H2,1H3,(H,16,17).
What are the key properties of methyl 4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]cyclohexane-1-carboxylate?
methyl 4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]cyclohexane-1-carboxylate has a molecular weight of 297.27 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 114450656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).