tert-butyl 4-[(5-bromo-2-fluorophenyl)methyl]piperazine-1-carboxylate

C16H22BrFN2O2 — CID 70699689

IUPACtert-butyl 4-[(5-bromo-2-fluorophenyl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cc(Br)ccc2F)CC1
InChIInChI=1S/C16H22BrFN2O2/c1-16(2,3)22-15(21)20-8-6-19(7-9-20)11-12-10-13(17)4-5-14(12)18/h4-5,10H,6-9,11H2,1-3H3
InChIKeyQCNUIUCTFIJPDH-UHFFFAOYSA-N
MW373.27 g/mol
LogP3.64
Rot. Bonds2

About tert-butyl 4-[(5-bromo-2-fluorophenyl)methyl]piperazine-1-carboxylate

tert-butyl 4-[(5-bromo-2-fluorophenyl)methyl]piperazine-1-carboxylate (PubChem CID 70699689) has the molecular formula C16H22BrFN2O2 and a molecular weight of 373.27 g/mol. Its IUPAC name is tert-butyl 4-[(5-bromo-2-fluorophenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(5-bromo-2-fluorophenyl)methyl]piperazine-1-carboxylate
PubChem CID70699689
Molecular FormulaC16H22BrFN2O2
Molecular Weight373.27 g/mol
Exact Mass372.08
IUPAC Nametert-butyl 4-[(5-bromo-2-fluorophenyl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cc(Br)ccc2F)CC1
InChIInChI=1S/C16H22BrFN2O2/c1-16(2,3)22-15(21)20-8-6-19(7-9-20)11-12-10-13(17)4-5-14(12)18/h4-5,10H,6-9,11H2,1-3H3
InChIKeyQCNUIUCTFIJPDH-UHFFFAOYSA-N
XLogP3.64
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.27
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 4-[(5-bromo-2-fluorophenyl)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-[(5-bromo-2-fluorophenyl)methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(5-bromo-2-fluorophenyl)methyl]piperazine-1-carboxylate (CID 70699689) is tert-butyl 4-[(5-bromo-2-fluorophenyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(5-bromo-2-fluorophenyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(5-bromo-2-fluorophenyl)methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2cc(Br)ccc2F)CC1.
What is the InChIKey of tert-butyl 4-[(5-bromo-2-fluorophenyl)methyl]piperazine-1-carboxylate?
The InChIKey is QCNUIUCTFIJPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrFN2O2/c1-16(2,3)22-15(21)20-8-6-19(7-9-20)11-12-10-13(17)4-5-14(12)18/h4-5,10H,6-9,11H2,1-3H3.
What are the key properties of tert-butyl 4-[(5-bromo-2-fluorophenyl)methyl]piperazine-1-carboxylate?
tert-butyl 4-[(5-bromo-2-fluorophenyl)methyl]piperazine-1-carboxylate has a molecular weight of 373.27 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(5-bromo-2-fluorophenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 70699689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).