tert-butyl N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]carbamate;ethane

C16H33F3N2O2 — CID 142058542

IUPACtert-butyl N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]carbamate;ethane
SMILESCC.CC.CC(C)(C)OC(=O)NC1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C12H21F3N2O2.2C2H6/c1-11(2,3)19-10(18)16-9-4-6-17(7-5-9)8-12(13,14)15;2*1-2/h9H,4-8H2,1-3H3,(H,16,18);2*1-2H3
InChIKeySNJFFSKBYXXODA-UHFFFAOYSA-N
MW342.45 g/mol
LogP4.59
Rot. Bonds2

About tert-butyl N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]carbamate;ethane

tert-butyl N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]carbamate;ethane (PubChem CID 142058542) has the molecular formula C16H33F3N2O2 and a molecular weight of 342.45 g/mol. Its IUPAC name is tert-butyl N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]carbamate;ethane
PubChem CID142058542
Molecular FormulaC16H33F3N2O2
Molecular Weight342.45 g/mol
Exact Mass342.25
IUPAC Nametert-butyl N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]carbamate;ethane
SMILESCC.CC.CC(C)(C)OC(=O)NC1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C12H21F3N2O2.2C2H6/c1-11(2,3)19-10(18)16-9-4-6-17(7-5-9)8-12(13,14)15;2*1-2/h9H,4-8H2,1-3H3,(H,16,18);2*1-2H3
InChIKeySNJFFSKBYXXODA-UHFFFAOYSA-N
XLogP4.59
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-Butyl 4-(methylamino)piperidine-1-carboxylate
CID 15380702
4-Amino-1-Boc-piperidine
CID 1268291
4-(N-Boc-amino)piperidine
CID 723833
4-N-Boc-4-N-Methyl-aminopiperidine
CID 2756806
tert-Butyl 4-(cyclopropylamino)piperidine-1-carboxylate
CID 2769591
tert-butyl (3S,4R)-4-amino-3-fluoropiperidine-1-carboxylate
CID 11736104
Tert-butyl 4-[(2,2,2-trifluoroethyl)amino]piperidine-1-carboxylate
CID 39870957
1-Piperidinecarboxylic acid, 5-amino-3,3-difluoro-, 1,1-dimethylethyl ester
CID 72207300
rac-tert-butyl (3R,5R)-3-amino-5-fluoropiperidine-1-carboxylate
CID 122164103
Tert-butyl 3-(trifluoromethyl)piperazine-1-carboxylate
CID 66599850
1,1-Dimethylethyl 4-(formylamino)-1-piperidinecarboxylate
CID 87225995
tert-Butyl 4-(ethylamino)piperidine-1-carboxylate
CID 18374730

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]carbamate;ethane?
The IUPAC name of tert-butyl N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]carbamate;ethane (CID 142058542) is tert-butyl N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]carbamate;ethane.
What is the SMILES notation for tert-butyl N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]carbamate;ethane?
The canonical SMILES for tert-butyl N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]carbamate;ethane is CC.CC.CC(C)(C)OC(=O)NC1CCN(CC(F)(F)F)CC1.
What is the InChIKey of tert-butyl N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]carbamate;ethane?
The InChIKey is SNJFFSKBYXXODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O2.2C2H6/c1-11(2,3)19-10(18)16-9-4-6-17(7-5-9)8-12(13,14)15;2*1-2/h9H,4-8H2,1-3H3,(H,16,18);2*1-2H3.
What are the key properties of tert-butyl N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]carbamate;ethane?
tert-butyl N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]carbamate;ethane has a molecular weight of 342.45 g/mol, XLogP of 4.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]carbamate;ethane is sourced from PubChem (CID 142058542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).