ethyl 2-ethyl-4-methyl-2-(2,2,2-trifluoroethylamino)hexanoate

C13H24F3NO2 — CID 54892477

IUPACethyl 2-ethyl-4-methyl-2-(2,2,2-trifluoroethylamino)hexanoate
SMILESCCOC(=O)C(CC)(CC(C)CC)NCC(F)(F)F
InChIInChI=1S/C13H24F3NO2/c1-5-10(4)8-12(6-2,11(18)19-7-3)17-9-13(14,15)16/h10,17H,5-9H2,1-4H3
InChIKeyQGSLXNYSYUFNMB-UHFFFAOYSA-N
MW283.33 g/mol
LogP3.29
Rot. Bonds8

About ethyl 2-ethyl-4-methyl-2-(2,2,2-trifluoroethylamino)hexanoate

ethyl 2-ethyl-4-methyl-2-(2,2,2-trifluoroethylamino)hexanoate (PubChem CID 54892477) has the molecular formula C13H24F3NO2 and a molecular weight of 283.33 g/mol. Its IUPAC name is ethyl 2-ethyl-4-methyl-2-(2,2,2-trifluoroethylamino)hexanoate.

Molecular Properties

Compound Nameethyl 2-ethyl-4-methyl-2-(2,2,2-trifluoroethylamino)hexanoate
PubChem CID54892477
Molecular FormulaC13H24F3NO2
Molecular Weight283.33 g/mol
Exact Mass283.18
IUPAC Nameethyl 2-ethyl-4-methyl-2-(2,2,2-trifluoroethylamino)hexanoate
SMILESCCOC(=O)C(CC)(CC(C)CC)NCC(F)(F)F
InChIInChI=1S/C13H24F3NO2/c1-5-10(4)8-12(6-2,11(18)19-7-3)17-9-13(14,15)16/h10,17H,5-9H2,1-4H3
InChIKeyQGSLXNYSYUFNMB-UHFFFAOYSA-N
XLogP3.29
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethyl-4-methyl-2-(2,2,2-trifluoroethylamino)hexanoate?
The IUPAC name of ethyl 2-ethyl-4-methyl-2-(2,2,2-trifluoroethylamino)hexanoate (CID 54892477) is ethyl 2-ethyl-4-methyl-2-(2,2,2-trifluoroethylamino)hexanoate.
What is the SMILES notation for ethyl 2-ethyl-4-methyl-2-(2,2,2-trifluoroethylamino)hexanoate?
The canonical SMILES for ethyl 2-ethyl-4-methyl-2-(2,2,2-trifluoroethylamino)hexanoate is CCOC(=O)C(CC)(CC(C)CC)NCC(F)(F)F.
What is the InChIKey of ethyl 2-ethyl-4-methyl-2-(2,2,2-trifluoroethylamino)hexanoate?
The InChIKey is QGSLXNYSYUFNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F3NO2/c1-5-10(4)8-12(6-2,11(18)19-7-3)17-9-13(14,15)16/h10,17H,5-9H2,1-4H3.
What are the key properties of ethyl 2-ethyl-4-methyl-2-(2,2,2-trifluoroethylamino)hexanoate?
ethyl 2-ethyl-4-methyl-2-(2,2,2-trifluoroethylamino)hexanoate has a molecular weight of 283.33 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethyl-4-methyl-2-(2,2,2-trifluoroethylamino)hexanoate is sourced from PubChem (CID 54892477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).