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

C12H22ClF3N2O2 — CID 56965527

IUPACtert-butyl 4-(2,2,2-trifluoroethylamino)piperidine-1-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCC(NCC(F)(F)F)CC1.Cl
InChIInChI=1S/C12H21F3N2O2.ClH/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;1H
InChIKeyPSJIRTNVYUPFRM-UHFFFAOYSA-N
MW318.77 g/mol
LogP2.96
Rot. Bonds2

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

tert-butyl 4-(2,2,2-trifluoroethylamino)piperidine-1-carboxylate;hydrochloride (PubChem CID 56965527) has the molecular formula C12H22ClF3N2O2 and a molecular weight of 318.77 g/mol. Its IUPAC name is tert-butyl 4-(2,2,2-trifluoroethylamino)piperidine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Nametert-butyl 4-(2,2,2-trifluoroethylamino)piperidine-1-carboxylate;hydrochloride
PubChem CID56965527
Molecular FormulaC12H22ClF3N2O2
Molecular Weight318.77 g/mol
Exact Mass318.13
IUPAC Nametert-butyl 4-(2,2,2-trifluoroethylamino)piperidine-1-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCC(NCC(F)(F)F)CC1.Cl
InChIInChI=1S/C12H21F3N2O2.ClH/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;1H
InChIKeyPSJIRTNVYUPFRM-UHFFFAOYSA-N
XLogP2.96
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.77
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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tert-butyl 4-[[2-methyl-2-(4-methylpiperazin-1-yl)propyl]amino]piperidine-1-carboxylate
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CID 67294567
tert-butyl 4-[(2,2-dimethylcyclopropyl)methylamino]piperidine-1-carboxylate
CID 103729701
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tert-butyl (4R)-4-[[(2R)-2-hydroxy-3,3-dimethylbutyl]amino]azepane-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2,2,2-trifluoroethylamino)piperidine-1-carboxylate;hydrochloride?
The IUPAC name of tert-butyl 4-(2,2,2-trifluoroethylamino)piperidine-1-carboxylate;hydrochloride (CID 56965527) is tert-butyl 4-(2,2,2-trifluoroethylamino)piperidine-1-carboxylate;hydrochloride.
What is the SMILES notation for tert-butyl 4-(2,2,2-trifluoroethylamino)piperidine-1-carboxylate;hydrochloride?
The canonical SMILES for tert-butyl 4-(2,2,2-trifluoroethylamino)piperidine-1-carboxylate;hydrochloride is CC(C)(C)OC(=O)N1CCC(NCC(F)(F)F)CC1.Cl.
What is the InChIKey of tert-butyl 4-(2,2,2-trifluoroethylamino)piperidine-1-carboxylate;hydrochloride?
The InChIKey is PSJIRTNVYUPFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O2.ClH/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;1H.
What are the key properties of tert-butyl 4-(2,2,2-trifluoroethylamino)piperidine-1-carboxylate;hydrochloride?
tert-butyl 4-(2,2,2-trifluoroethylamino)piperidine-1-carboxylate;hydrochloride has a molecular weight of 318.77 g/mol, XLogP of 2.96, 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;hydrochloride is sourced from PubChem (CID 56965527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).