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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Related Compounds

CID 114451093
CID 114451093
CID 121566754
CID 121566754
CID 113587100
CID 113587100
CID 113587101
CID 113587101
CID 113587108
CID 113587108
CID 113587111
CID 113587111
CID 113587120
CID 113587120
CID 113587130
CID 113587130
CID 113587138
CID 113587138
CID 113587150
CID 113587150
CID 113587157
CID 113587157
CID 113587159
CID 113587159

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).