ethyl 4-[3-(2,2,2-trifluoroethylamino)piperidin-1-yl]butanoate

C13H23F3N2O2 — CID 136574565

IUPACethyl 4-[3-(2,2,2-trifluoroethylamino)piperidin-1-yl]butanoate
SMILESCCOC(=O)CCCN1CCCC(NCC(F)(F)F)C1
InChIInChI=1S/C13H23F3N2O2/c1-2-20-12(19)6-4-8-18-7-3-5-11(9-18)17-10-13(14,15)16/h11,17H,2-10H2,1H3
InChIKeyHEXNYTNQVHBZNV-UHFFFAOYSA-N
MW296.33 g/mol
LogP1.95
Rot. Bonds7

About ethyl 4-[3-(2,2,2-trifluoroethylamino)piperidin-1-yl]butanoate

ethyl 4-[3-(2,2,2-trifluoroethylamino)piperidin-1-yl]butanoate (PubChem CID 136574565) has the molecular formula C13H23F3N2O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is ethyl 4-[3-(2,2,2-trifluoroethylamino)piperidin-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[3-(2,2,2-trifluoroethylamino)piperidin-1-yl]butanoate
PubChem CID136574565
Molecular FormulaC13H23F3N2O2
Molecular Weight296.33 g/mol
Exact Mass296.17
IUPAC Nameethyl 4-[3-(2,2,2-trifluoroethylamino)piperidin-1-yl]butanoate
SMILESCCOC(=O)CCCN1CCCC(NCC(F)(F)F)C1
InChIInChI=1S/C13H23F3N2O2/c1-2-20-12(19)6-4-8-18-7-3-5-11(9-18)17-10-13(14,15)16/h11,17H,2-10H2,1H3
InChIKeyHEXNYTNQVHBZNV-UHFFFAOYSA-N
XLogP1.95
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(2,2,2-trifluoroethylamino)piperidin-1-yl]butanoate?
The IUPAC name of ethyl 4-[3-(2,2,2-trifluoroethylamino)piperidin-1-yl]butanoate (CID 136574565) is ethyl 4-[3-(2,2,2-trifluoroethylamino)piperidin-1-yl]butanoate.
What is the SMILES notation for ethyl 4-[3-(2,2,2-trifluoroethylamino)piperidin-1-yl]butanoate?
The canonical SMILES for ethyl 4-[3-(2,2,2-trifluoroethylamino)piperidin-1-yl]butanoate is CCOC(=O)CCCN1CCCC(NCC(F)(F)F)C1.
What is the InChIKey of ethyl 4-[3-(2,2,2-trifluoroethylamino)piperidin-1-yl]butanoate?
The InChIKey is HEXNYTNQVHBZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N2O2/c1-2-20-12(19)6-4-8-18-7-3-5-11(9-18)17-10-13(14,15)16/h11,17H,2-10H2,1H3.
What are the key properties of ethyl 4-[3-(2,2,2-trifluoroethylamino)piperidin-1-yl]butanoate?
ethyl 4-[3-(2,2,2-trifluoroethylamino)piperidin-1-yl]butanoate has a molecular weight of 296.33 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(2,2,2-trifluoroethylamino)piperidin-1-yl]butanoate is sourced from PubChem (CID 136574565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).