ethyl 1-propyl-4-(2,2,2-trifluoroethylamino)piperidine-4-carboxylate

C13H23F3N2O2 — CID 60997638

IUPACethyl 1-propyl-4-(2,2,2-trifluoroethylamino)piperidine-4-carboxylate
SMILESCCCN1CCC(NCC(F)(F)F)(C(=O)OCC)CC1
InChIInChI=1S/C13H23F3N2O2/c1-3-7-18-8-5-12(6-9-18,11(19)20-4-2)17-10-13(14,15)16/h17H,3-10H2,1-2H3
InChIKeyKTMDUWDCJYIPFH-UHFFFAOYSA-N
MW296.33 g/mol
LogP1.95
Rot. Bonds6

About ethyl 1-propyl-4-(2,2,2-trifluoroethylamino)piperidine-4-carboxylate

ethyl 1-propyl-4-(2,2,2-trifluoroethylamino)piperidine-4-carboxylate (PubChem CID 60997638) has the molecular formula C13H23F3N2O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is ethyl 1-propyl-4-(2,2,2-trifluoroethylamino)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-propyl-4-(2,2,2-trifluoroethylamino)piperidine-4-carboxylate
PubChem CID60997638
Molecular FormulaC13H23F3N2O2
Molecular Weight296.33 g/mol
Exact Mass296.17
IUPAC Nameethyl 1-propyl-4-(2,2,2-trifluoroethylamino)piperidine-4-carboxylate
SMILESCCCN1CCC(NCC(F)(F)F)(C(=O)OCC)CC1
InChIInChI=1S/C13H23F3N2O2/c1-3-7-18-8-5-12(6-9-18,11(19)20-4-2)17-10-13(14,15)16/h17H,3-10H2,1-2H3
InChIKeyKTMDUWDCJYIPFH-UHFFFAOYSA-N
XLogP1.95
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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 1-propyl-4-(2,2,2-trifluoroethylamino)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-propyl-4-(2,2,2-trifluoroethylamino)piperidine-4-carboxylate (CID 60997638) is ethyl 1-propyl-4-(2,2,2-trifluoroethylamino)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-propyl-4-(2,2,2-trifluoroethylamino)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-propyl-4-(2,2,2-trifluoroethylamino)piperidine-4-carboxylate is CCCN1CCC(NCC(F)(F)F)(C(=O)OCC)CC1.
What is the InChIKey of ethyl 1-propyl-4-(2,2,2-trifluoroethylamino)piperidine-4-carboxylate?
The InChIKey is KTMDUWDCJYIPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N2O2/c1-3-7-18-8-5-12(6-9-18,11(19)20-4-2)17-10-13(14,15)16/h17H,3-10H2,1-2H3.
What are the key properties of ethyl 1-propyl-4-(2,2,2-trifluoroethylamino)piperidine-4-carboxylate?
ethyl 1-propyl-4-(2,2,2-trifluoroethylamino)piperidine-4-carboxylate has a molecular weight of 296.33 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-propyl-4-(2,2,2-trifluoroethylamino)piperidine-4-carboxylate is sourced from PubChem (CID 60997638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).