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

C17H23F3N2O2 — CID 22662623

IUPACtert-butyl 4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H23F3N2O2/c1-16(2,3)24-15(23)22-9-7-21(8-10-22)12-13-5-4-6-14(11-13)17(18,19)20/h4-6,11H,7-10,12H2,1-3H3
InChIKeySQLLXAFQMGAGSR-UHFFFAOYSA-N
MW344.38 g/mol
LogP3.76
Rot. Bonds2

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

tert-butyl 4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (PubChem CID 22662623) has the molecular formula C17H23F3N2O2 and a molecular weight of 344.38 g/mol. Its IUPAC name is tert-butyl 4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
PubChem CID22662623
Molecular FormulaC17H23F3N2O2
Molecular Weight344.38 g/mol
Exact Mass344.17
IUPAC Nametert-butyl 4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H23F3N2O2/c1-16(2,3)24-15(23)22-9-7-21(8-10-22)12-13-5-4-6-14(11-13)17(18,19)20/h4-6,11H,7-10,12H2,1-3H3
InChIKeySQLLXAFQMGAGSR-UHFFFAOYSA-N
XLogP3.76
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (CID 22662623) is tert-butyl 4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of tert-butyl 4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is SQLLXAFQMGAGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N2O2/c1-16(2,3)24-15(23)22-9-7-21(8-10-22)12-13-5-4-6-14(11-13)17(18,19)20/h4-6,11H,7-10,12H2,1-3H3.
What are the key properties of tert-butyl 4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 344.38 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 22662623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).