tert-butyl 4-[(3-bromothiophen-2-yl)-(2,2,2-trifluoroethyldiazenyl)methyl]piperidine-1-carboxylate

C17H23BrF3N3O2S — CID 91125867

IUPACtert-butyl 4-[(3-bromothiophen-2-yl)-(2,2,2-trifluoroethyldiazenyl)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(/N=N/CC(F)(F)F)c2sccc2Br)CC1
InChIInChI=1S/C17H23BrF3N3O2S/c1-16(2,3)26-15(25)24-7-4-11(5-8-24)13(14-12(18)6-9-27-14)23-22-10-17(19,20)21/h6,9,11,13H,4-5,7-8,10H2,1-3H3/b23-22+
InChIKeyVOVWMABUWVELHJ-GHVJWSGMSA-N
MW470.36 g/mol
LogP6.21
Rot. Bonds4

About tert-butyl 4-[(3-bromothiophen-2-yl)-(2,2,2-trifluoroethyldiazenyl)methyl]piperidine-1-carboxylate

tert-butyl 4-[(3-bromothiophen-2-yl)-(2,2,2-trifluoroethyldiazenyl)methyl]piperidine-1-carboxylate (PubChem CID 91125867) has the molecular formula C17H23BrF3N3O2S and a molecular weight of 470.36 g/mol. Its IUPAC name is tert-butyl 4-[(3-bromothiophen-2-yl)-(2,2,2-trifluoroethyldiazenyl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3-bromothiophen-2-yl)-(2,2,2-trifluoroethyldiazenyl)methyl]piperidine-1-carboxylate
PubChem CID91125867
Molecular FormulaC17H23BrF3N3O2S
Molecular Weight470.36 g/mol
Exact Mass469.06
IUPAC Nametert-butyl 4-[(3-bromothiophen-2-yl)-(2,2,2-trifluoroethyldiazenyl)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(/N=N/CC(F)(F)F)c2sccc2Br)CC1
InChIInChI=1S/C17H23BrF3N3O2S/c1-16(2,3)26-15(25)24-7-4-11(5-8-24)13(14-12(18)6-9-27-14)23-22-10-17(19,20)21/h6,9,11,13H,4-5,7-8,10H2,1-3H3/b23-22+
InChIKeyVOVWMABUWVELHJ-GHVJWSGMSA-N
XLogP6.21
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.36
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[(E)-C-(3-bromothiophen-2-yl)-N-(2,2,2-trifluoroethylamino)carbonimidoyl]piperidine-1-carboxylate
CID 58817680
4-{(3-Bromo-thiophen-2-yl)-[(2,2,2-trifluoro-ethyl)-hydrazono]-methyl}-piperidine-1-carboxylic acid tert-butyl ester
CID 72434555
Tert-butyl 4,4-difluoro-3-thiophen-2-ylpiperidine-1-carboxylate
CID 166519232
Tert-butyl 4-[1-(3-bromothiophen-2-yl)ethenyl]piperidine-1-carboxylate
CID 59121847
Tert-butyl 2-(1-thiophen-2-ylprop-2-enyl)piperidine-1-carboxylate
CID 67755781
Tert-butyl 4-[(3-bromo-5-methylthiophen-2-yl)-nitrosomethyl]piperidine-1-carboxylate
CID 90777731
Tert-butyl 4-[(3-bromothiophen-2-yl)-(methyldiazenyl)methyl]piperidine-1-carboxylate
CID 91016044
Tert-butyl 4-[(3-bromo-4-methylthiophen-2-yl)-nitrosomethyl]piperidine-1-carboxylate
CID 91017287
Tert-butyl 4-[(3-bromothiophen-2-yl)-nitrosomethyl]piperidine-1-carboxylate
CID 91347311
Tert-butyl 2-(5-bromothiophen-2-yl)-5-methylpiperidine-1-carboxylate
CID 164750768
tert-butyl (2R,5S)-2-(5-bromothiophen-2-yl)-5-methylpiperidine-1-carboxylate
CID 164751913
tert-butyl (2S,5R)-2-(5-bromothiophen-2-yl)-5-methylpiperidine-1-carboxylate
CID 164752773

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3-bromothiophen-2-yl)-(2,2,2-trifluoroethyldiazenyl)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3-bromothiophen-2-yl)-(2,2,2-trifluoroethyldiazenyl)methyl]piperidine-1-carboxylate (CID 91125867) is tert-butyl 4-[(3-bromothiophen-2-yl)-(2,2,2-trifluoroethyldiazenyl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3-bromothiophen-2-yl)-(2,2,2-trifluoroethyldiazenyl)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3-bromothiophen-2-yl)-(2,2,2-trifluoroethyldiazenyl)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(/N=N/CC(F)(F)F)c2sccc2Br)CC1.
What is the InChIKey of tert-butyl 4-[(3-bromothiophen-2-yl)-(2,2,2-trifluoroethyldiazenyl)methyl]piperidine-1-carboxylate?
The InChIKey is VOVWMABUWVELHJ-GHVJWSGMSA-N. The full InChI is InChI=1S/C17H23BrF3N3O2S/c1-16(2,3)26-15(25)24-7-4-11(5-8-24)13(14-12(18)6-9-27-14)23-22-10-17(19,20)21/h6,9,11,13H,4-5,7-8,10H2,1-3H3/b23-22+.
What are the key properties of tert-butyl 4-[(3-bromothiophen-2-yl)-(2,2,2-trifluoroethyldiazenyl)methyl]piperidine-1-carboxylate?
tert-butyl 4-[(3-bromothiophen-2-yl)-(2,2,2-trifluoroethyldiazenyl)methyl]piperidine-1-carboxylate has a molecular weight of 470.36 g/mol, XLogP of 6.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3-bromothiophen-2-yl)-(2,2,2-trifluoroethyldiazenyl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 91125867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).