tert-butyl 4-(2,2,2-trifluoroethylamino)piperidine-1-carboxylate

C12H21F3N2O2 — CID 39870957

IUPACtert-butyl 4-(2,2,2-trifluoroethylamino)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NCC(F)(F)F)CC1
InChIInChI=1S/C12H21F3N2O2/c1-11(2,3)19-10(18)17-6-4-9(5-7-17)16-8-12(13,14)15/h9,16H,4-8H2,1-3H3
InChIKeyJJFGKQNWOASFQG-UHFFFAOYSA-N
MW282.31 g/mol
LogP2.54
Rot. Bonds2

About tert-butyl 4-(2,2,2-trifluoroethylamino)piperidine-1-carboxylate

tert-butyl 4-(2,2,2-trifluoroethylamino)piperidine-1-carboxylate (PubChem CID 39870957) has the molecular formula C12H21F3N2O2 and a molecular weight of 282.31 g/mol. Its IUPAC name is tert-butyl 4-(2,2,2-trifluoroethylamino)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2,2,2-trifluoroethylamino)piperidine-1-carboxylate
PubChem CID39870957
Molecular FormulaC12H21F3N2O2
Molecular Weight282.31 g/mol
Exact Mass282.16
IUPAC Nametert-butyl 4-(2,2,2-trifluoroethylamino)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NCC(F)(F)F)CC1
InChIInChI=1S/C12H21F3N2O2/c1-11(2,3)19-10(18)17-6-4-9(5-7-17)16-8-12(13,14)15/h9,16H,4-8H2,1-3H3
InChIKeyJJFGKQNWOASFQG-UHFFFAOYSA-N
XLogP2.54
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 4-(2,2,2-trifluoroethylamino)piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2,2,2-trifluoroethylamino)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2,2,2-trifluoroethylamino)piperidine-1-carboxylate (CID 39870957) is tert-butyl 4-(2,2,2-trifluoroethylamino)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2,2,2-trifluoroethylamino)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2,2,2-trifluoroethylamino)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NCC(F)(F)F)CC1.
What is the InChIKey of tert-butyl 4-(2,2,2-trifluoroethylamino)piperidine-1-carboxylate?
The InChIKey is JJFGKQNWOASFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O2/c1-11(2,3)19-10(18)17-6-4-9(5-7-17)16-8-12(13,14)15/h9,16H,4-8H2,1-3H3.
What are the key properties of tert-butyl 4-(2,2,2-trifluoroethylamino)piperidine-1-carboxylate?
tert-butyl 4-(2,2,2-trifluoroethylamino)piperidine-1-carboxylate has a molecular weight of 282.31 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2,2,2-trifluoroethylamino)piperidine-1-carboxylate is sourced from PubChem (CID 39870957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).