ethyl 2-[3-methyl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetate

C12H21F3N2O2 — CID 83992637

IUPACethyl 2-[3-methyl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetate
SMILESCCOC(=O)CN1CC(C)CC(NCC(F)(F)F)C1
InChIInChI=1S/C12H21F3N2O2/c1-3-19-11(18)7-17-5-9(2)4-10(6-17)16-8-12(13,14)15/h9-10,16H,3-8H2,1-2H3
InChIKeyDHIMOJNQASXSKD-UHFFFAOYSA-N
MW282.31 g/mol
LogP1.41
Rot. Bonds5

About ethyl 2-[3-methyl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetate

ethyl 2-[3-methyl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetate (PubChem CID 83992637) has the molecular formula C12H21F3N2O2 and a molecular weight of 282.31 g/mol. Its IUPAC name is ethyl 2-[3-methyl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-methyl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetate
PubChem CID83992637
Molecular FormulaC12H21F3N2O2
Molecular Weight282.31 g/mol
Exact Mass282.16
IUPAC Nameethyl 2-[3-methyl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetate
SMILESCCOC(=O)CN1CC(C)CC(NCC(F)(F)F)C1
InChIInChI=1S/C12H21F3N2O2/c1-3-19-11(18)7-17-5-9(2)4-10(6-17)16-8-12(13,14)15/h9-10,16H,3-8H2,1-2H3
InChIKeyDHIMOJNQASXSKD-UHFFFAOYSA-N
XLogP1.41
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-methyl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetate?
The IUPAC name of ethyl 2-[3-methyl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetate (CID 83992637) is ethyl 2-[3-methyl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-methyl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-methyl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetate is CCOC(=O)CN1CC(C)CC(NCC(F)(F)F)C1.
What is the InChIKey of ethyl 2-[3-methyl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetate?
The InChIKey is DHIMOJNQASXSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O2/c1-3-19-11(18)7-17-5-9(2)4-10(6-17)16-8-12(13,14)15/h9-10,16H,3-8H2,1-2H3.
What are the key properties of ethyl 2-[3-methyl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetate?
ethyl 2-[3-methyl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetate has a molecular weight of 282.31 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 ethyl 2-[3-methyl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetate is sourced from PubChem (CID 83992637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).