benzene;tert-butyl 4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate

C17H25F3N2O2 — CID 145285342

IUPACbenzene;tert-butyl 4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC(F)(F)F)CC1.c1ccccc1
InChIInChI=1S/C11H19F3N2O2.C6H6/c1-10(2,3)18-9(17)16-6-4-15(5-7-16)8-11(12,13)14;1-2-4-6-5-3-1/h4-8H2,1-3H3;1-6H
InChIKeyCBUPGAPHYGMFHR-UHFFFAOYSA-N
MW346.39 g/mol
LogP3.79
Rot. Bonds1

About benzene;tert-butyl 4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate

benzene;tert-butyl 4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate (PubChem CID 145285342) has the molecular formula C17H25F3N2O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is benzene;tert-butyl 4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzene;tert-butyl 4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate
PubChem CID145285342
Molecular FormulaC17H25F3N2O2
Molecular Weight346.39 g/mol
Exact Mass346.19
IUPAC Namebenzene;tert-butyl 4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC(F)(F)F)CC1.c1ccccc1
InChIInChI=1S/C11H19F3N2O2.C6H6/c1-10(2,3)18-9(17)16-6-4-15(5-7-16)8-11(12,13)14;1-2-4-6-5-3-1/h4-8H2,1-3H3;1-6H
InChIKeyCBUPGAPHYGMFHR-UHFFFAOYSA-N
XLogP3.79
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze benzene;tert-butyl 4-(2,2,2-trifluoroethyl)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 benzene;tert-butyl 4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate?
The IUPAC name of benzene;tert-butyl 4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate (CID 145285342) is benzene;tert-butyl 4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate.
What is the SMILES notation for benzene;tert-butyl 4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate?
The canonical SMILES for benzene;tert-butyl 4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CC(F)(F)F)CC1.c1ccccc1.
What is the InChIKey of benzene;tert-butyl 4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate?
The InChIKey is CBUPGAPHYGMFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O2.C6H6/c1-10(2,3)18-9(17)16-6-4-15(5-7-16)8-11(12,13)14;1-2-4-6-5-3-1/h4-8H2,1-3H3;1-6H.
What are the key properties of benzene;tert-butyl 4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate?
benzene;tert-butyl 4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate has a molecular weight of 346.39 g/mol, XLogP of 3.79, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;tert-butyl 4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate is sourced from PubChem (CID 145285342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).