ethyl 2,5-dimethyl-2-(2,2,2-trifluoroethylamino)hexanoate

C12H22F3NO2 — CID 54892949

IUPACethyl 2,5-dimethyl-2-(2,2,2-trifluoroethylamino)hexanoate
SMILESCCOC(=O)C(C)(CCC(C)C)NCC(F)(F)F
InChIInChI=1S/C12H22F3NO2/c1-5-18-10(17)11(4,7-6-9(2)3)16-8-12(13,14)15/h9,16H,5-8H2,1-4H3
InChIKeyVTKRCULVQOHZJM-UHFFFAOYSA-N
MW269.31 g/mol
LogP2.90
Rot. Bonds7

About ethyl 2,5-dimethyl-2-(2,2,2-trifluoroethylamino)hexanoate

ethyl 2,5-dimethyl-2-(2,2,2-trifluoroethylamino)hexanoate (PubChem CID 54892949) has the molecular formula C12H22F3NO2 and a molecular weight of 269.31 g/mol. Its IUPAC name is ethyl 2,5-dimethyl-2-(2,2,2-trifluoroethylamino)hexanoate.

Molecular Properties

Compound Nameethyl 2,5-dimethyl-2-(2,2,2-trifluoroethylamino)hexanoate
PubChem CID54892949
Molecular FormulaC12H22F3NO2
Molecular Weight269.31 g/mol
Exact Mass269.16
IUPAC Nameethyl 2,5-dimethyl-2-(2,2,2-trifluoroethylamino)hexanoate
SMILESCCOC(=O)C(C)(CCC(C)C)NCC(F)(F)F
InChIInChI=1S/C12H22F3NO2/c1-5-18-10(17)11(4,7-6-9(2)3)16-8-12(13,14)15/h9,16H,5-8H2,1-4H3
InChIKeyVTKRCULVQOHZJM-UHFFFAOYSA-N
XLogP2.90
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dimethyl-2-(2,2,2-trifluoroethylamino)hexanoate?
The IUPAC name of ethyl 2,5-dimethyl-2-(2,2,2-trifluoroethylamino)hexanoate (CID 54892949) is ethyl 2,5-dimethyl-2-(2,2,2-trifluoroethylamino)hexanoate.
What is the SMILES notation for ethyl 2,5-dimethyl-2-(2,2,2-trifluoroethylamino)hexanoate?
The canonical SMILES for ethyl 2,5-dimethyl-2-(2,2,2-trifluoroethylamino)hexanoate is CCOC(=O)C(C)(CCC(C)C)NCC(F)(F)F.
What is the InChIKey of ethyl 2,5-dimethyl-2-(2,2,2-trifluoroethylamino)hexanoate?
The InChIKey is VTKRCULVQOHZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3NO2/c1-5-18-10(17)11(4,7-6-9(2)3)16-8-12(13,14)15/h9,16H,5-8H2,1-4H3.
What are the key properties of ethyl 2,5-dimethyl-2-(2,2,2-trifluoroethylamino)hexanoate?
ethyl 2,5-dimethyl-2-(2,2,2-trifluoroethylamino)hexanoate has a molecular weight of 269.31 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dimethyl-2-(2,2,2-trifluoroethylamino)hexanoate is sourced from PubChem (CID 54892949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).