tert-butyl 4-[4-bromo-3-(trifluoromethyl)phenyl]piperazine-1-carboxylate

C16H20BrF3N2O2 — CID 58181371

IUPACtert-butyl 4-[4-bromo-3-(trifluoromethyl)phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(Br)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C16H20BrF3N2O2/c1-15(2,3)24-14(23)22-8-6-21(7-9-22)11-4-5-13(17)12(10-11)16(18,19)20/h4-5,10H,6-9H2,1-3H3
InChIKeyZKLKDBVWLSPPEO-UHFFFAOYSA-N
MW409.25 g/mol
LogP4.53
Rot. Bonds1

About tert-butyl 4-[4-bromo-3-(trifluoromethyl)phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-bromo-3-(trifluoromethyl)phenyl]piperazine-1-carboxylate (PubChem CID 58181371) has the molecular formula C16H20BrF3N2O2 and a molecular weight of 409.25 g/mol. Its IUPAC name is tert-butyl 4-[4-bromo-3-(trifluoromethyl)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-bromo-3-(trifluoromethyl)phenyl]piperazine-1-carboxylate
PubChem CID58181371
Molecular FormulaC16H20BrF3N2O2
Molecular Weight409.25 g/mol
Exact Mass408.07
IUPAC Nametert-butyl 4-[4-bromo-3-(trifluoromethyl)phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(Br)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C16H20BrF3N2O2/c1-15(2,3)24-14(23)22-8-6-21(7-9-22)11-4-5-13(17)12(10-11)16(18,19)20/h4-5,10H,6-9H2,1-3H3
InChIKeyZKLKDBVWLSPPEO-UHFFFAOYSA-N
XLogP4.53
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.25
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-bromo-3-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-bromo-3-(trifluoromethyl)phenyl]piperazine-1-carboxylate (CID 58181371) is tert-butyl 4-[4-bromo-3-(trifluoromethyl)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-bromo-3-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-bromo-3-(trifluoromethyl)phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(Br)c(C(F)(F)F)c2)CC1.
What is the InChIKey of tert-butyl 4-[4-bromo-3-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The InChIKey is ZKLKDBVWLSPPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrF3N2O2/c1-15(2,3)24-14(23)22-8-6-21(7-9-22)11-4-5-13(17)12(10-11)16(18,19)20/h4-5,10H,6-9H2,1-3H3.
What are the key properties of tert-butyl 4-[4-bromo-3-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-bromo-3-(trifluoromethyl)phenyl]piperazine-1-carboxylate has a molecular weight of 409.25 g/mol, XLogP of 4.53, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-bromo-3-(trifluoromethyl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 58181371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).