methyl 2-[[3-(2,2,2-trifluoroethoxy)cyclohexyl]amino]butanoate

C13H22F3NO3 — CID 115353018

IUPACmethyl 2-[[3-(2,2,2-trifluoroethoxy)cyclohexyl]amino]butanoate
SMILESCCC(NC1CCCC(OCC(F)(F)F)C1)C(=O)OC
InChIInChI=1S/C13H22F3NO3/c1-3-11(12(18)19-2)17-9-5-4-6-10(7-9)20-8-13(14,15)16/h9-11,17H,3-8H2,1-2H3
InChIKeyQXHMNSKVVWSTGU-UHFFFAOYSA-N
MW297.32 g/mol
LogP2.42
Rot. Bonds6

About methyl 2-[[3-(2,2,2-trifluoroethoxy)cyclohexyl]amino]butanoate

methyl 2-[[3-(2,2,2-trifluoroethoxy)cyclohexyl]amino]butanoate (PubChem CID 115353018) has the molecular formula C13H22F3NO3 and a molecular weight of 297.32 g/mol. Its IUPAC name is methyl 2-[[3-(2,2,2-trifluoroethoxy)cyclohexyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 2-[[3-(2,2,2-trifluoroethoxy)cyclohexyl]amino]butanoate
PubChem CID115353018
Molecular FormulaC13H22F3NO3
Molecular Weight297.32 g/mol
Exact Mass297.16
IUPAC Namemethyl 2-[[3-(2,2,2-trifluoroethoxy)cyclohexyl]amino]butanoate
SMILESCCC(NC1CCCC(OCC(F)(F)F)C1)C(=O)OC
InChIInChI=1S/C13H22F3NO3/c1-3-11(12(18)19-2)17-9-5-4-6-10(7-9)20-8-13(14,15)16/h9-11,17H,3-8H2,1-2H3
InChIKeyQXHMNSKVVWSTGU-UHFFFAOYSA-N
XLogP2.42
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(2,2,2-trifluoroethoxy)cyclohexyl]amino]butanoate?
The IUPAC name of methyl 2-[[3-(2,2,2-trifluoroethoxy)cyclohexyl]amino]butanoate (CID 115353018) is methyl 2-[[3-(2,2,2-trifluoroethoxy)cyclohexyl]amino]butanoate.
What is the SMILES notation for methyl 2-[[3-(2,2,2-trifluoroethoxy)cyclohexyl]amino]butanoate?
The canonical SMILES for methyl 2-[[3-(2,2,2-trifluoroethoxy)cyclohexyl]amino]butanoate is CCC(NC1CCCC(OCC(F)(F)F)C1)C(=O)OC.
What is the InChIKey of methyl 2-[[3-(2,2,2-trifluoroethoxy)cyclohexyl]amino]butanoate?
The InChIKey is QXHMNSKVVWSTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO3/c1-3-11(12(18)19-2)17-9-5-4-6-10(7-9)20-8-13(14,15)16/h9-11,17H,3-8H2,1-2H3.
What are the key properties of methyl 2-[[3-(2,2,2-trifluoroethoxy)cyclohexyl]amino]butanoate?
methyl 2-[[3-(2,2,2-trifluoroethoxy)cyclohexyl]amino]butanoate has a molecular weight of 297.32 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(2,2,2-trifluoroethoxy)cyclohexyl]amino]butanoate is sourced from PubChem (CID 115353018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).