tert-butyl 4-ethyl-4-[(2,2,2-trifluoroethylamino)methyl]piperidine-1-carboxylate

C15H27F3N2O2 — CID 121450322

IUPACtert-butyl 4-ethyl-4-[(2,2,2-trifluoroethylamino)methyl]piperidine-1-carboxylate
SMILESCCC1(CNCC(F)(F)F)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H27F3N2O2/c1-5-14(10-19-11-15(16,17)18)6-8-20(9-7-14)12(21)22-13(2,3)4/h19H,5-11H2,1-4H3
InChIKeyZFTVJRDEHUGAMC-UHFFFAOYSA-N
MW324.39 g/mol
LogP3.57
Rot. Bonds4

About tert-butyl 4-ethyl-4-[(2,2,2-trifluoroethylamino)methyl]piperidine-1-carboxylate

tert-butyl 4-ethyl-4-[(2,2,2-trifluoroethylamino)methyl]piperidine-1-carboxylate (PubChem CID 121450322) has the molecular formula C15H27F3N2O2 and a molecular weight of 324.39 g/mol. Its IUPAC name is tert-butyl 4-ethyl-4-[(2,2,2-trifluoroethylamino)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-ethyl-4-[(2,2,2-trifluoroethylamino)methyl]piperidine-1-carboxylate
PubChem CID121450322
Molecular FormulaC15H27F3N2O2
Molecular Weight324.39 g/mol
Exact Mass324.20
IUPAC Nametert-butyl 4-ethyl-4-[(2,2,2-trifluoroethylamino)methyl]piperidine-1-carboxylate
SMILESCCC1(CNCC(F)(F)F)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H27F3N2O2/c1-5-14(10-19-11-15(16,17)18)6-8-20(9-7-14)12(21)22-13(2,3)4/h19H,5-11H2,1-4H3
InChIKeyZFTVJRDEHUGAMC-UHFFFAOYSA-N
XLogP3.57
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-ethyl-4-[(2,2,2-trifluoroethylamino)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-ethyl-4-[(2,2,2-trifluoroethylamino)methyl]piperidine-1-carboxylate (CID 121450322) is tert-butyl 4-ethyl-4-[(2,2,2-trifluoroethylamino)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-ethyl-4-[(2,2,2-trifluoroethylamino)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-ethyl-4-[(2,2,2-trifluoroethylamino)methyl]piperidine-1-carboxylate is CCC1(CNCC(F)(F)F)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-ethyl-4-[(2,2,2-trifluoroethylamino)methyl]piperidine-1-carboxylate?
The InChIKey is ZFTVJRDEHUGAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27F3N2O2/c1-5-14(10-19-11-15(16,17)18)6-8-20(9-7-14)12(21)22-13(2,3)4/h19H,5-11H2,1-4H3.
What are the key properties of tert-butyl 4-ethyl-4-[(2,2,2-trifluoroethylamino)methyl]piperidine-1-carboxylate?
tert-butyl 4-ethyl-4-[(2,2,2-trifluoroethylamino)methyl]piperidine-1-carboxylate has a molecular weight of 324.39 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-ethyl-4-[(2,2,2-trifluoroethylamino)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 121450322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).