tert-butyl 4-(trifluoromethylamino)piperidine-1-carboxylate

C11H19F3N2O2 — CID 71629851

IUPACtert-butyl 4-(trifluoromethylamino)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(F)(F)F)CC1
InChIInChI=1S/C11H19F3N2O2/c1-10(2,3)18-9(17)16-6-4-8(5-7-16)15-11(12,13)14/h8,15H,4-7H2,1-3H3
InChIKeyOIZZLYBBJSRLJQ-UHFFFAOYSA-N
MW268.28 g/mol
LogP2.50
Rot. Bonds1

About tert-butyl 4-(trifluoromethylamino)piperidine-1-carboxylate

tert-butyl 4-(trifluoromethylamino)piperidine-1-carboxylate (PubChem CID 71629851) has the molecular formula C11H19F3N2O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is tert-butyl 4-(trifluoromethylamino)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(trifluoromethylamino)piperidine-1-carboxylate
PubChem CID71629851
Molecular FormulaC11H19F3N2O2
Molecular Weight268.28 g/mol
Exact Mass268.14
IUPAC Nametert-butyl 4-(trifluoromethylamino)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(F)(F)F)CC1
InChIInChI=1S/C11H19F3N2O2/c1-10(2,3)18-9(17)16-6-4-8(5-7-16)15-11(12,13)14/h8,15H,4-7H2,1-3H3
InChIKeyOIZZLYBBJSRLJQ-UHFFFAOYSA-N
XLogP2.50
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(trifluoromethylamino)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(trifluoromethylamino)piperidine-1-carboxylate (CID 71629851) is tert-butyl 4-(trifluoromethylamino)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(trifluoromethylamino)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(trifluoromethylamino)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NC(F)(F)F)CC1.
What is the InChIKey of tert-butyl 4-(trifluoromethylamino)piperidine-1-carboxylate?
The InChIKey is OIZZLYBBJSRLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O2/c1-10(2,3)18-9(17)16-6-4-8(5-7-16)15-11(12,13)14/h8,15H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4-(trifluoromethylamino)piperidine-1-carboxylate?
tert-butyl 4-(trifluoromethylamino)piperidine-1-carboxylate has a molecular weight of 268.28 g/mol, XLogP of 2.50, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(trifluoromethylamino)piperidine-1-carboxylate is sourced from PubChem (CID 71629851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).