tert-butyl 4-(4-bromo-5-chloro-2-fluorobenzoyl)piperazine-1-carboxylate

C16H19BrClFN2O3 — CID 167101735

IUPACtert-butyl 4-(4-bromo-5-chloro-2-fluorobenzoyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2cc(Cl)c(Br)cc2F)CC1
InChIInChI=1S/C16H19BrClFN2O3/c1-16(2,3)24-15(23)21-6-4-20(5-7-21)14(22)10-8-12(18)11(17)9-13(10)19/h8-9H,4-7H2,1-3H3
InChIKeyRSFJSOATFULVSV-UHFFFAOYSA-N
MW421.69 g/mol
LogP3.93
Rot. Bonds1

About tert-butyl 4-(4-bromo-5-chloro-2-fluorobenzoyl)piperazine-1-carboxylate

tert-butyl 4-(4-bromo-5-chloro-2-fluorobenzoyl)piperazine-1-carboxylate (PubChem CID 167101735) has the molecular formula C16H19BrClFN2O3 and a molecular weight of 421.69 g/mol. Its IUPAC name is tert-butyl 4-(4-bromo-5-chloro-2-fluorobenzoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-bromo-5-chloro-2-fluorobenzoyl)piperazine-1-carboxylate
PubChem CID167101735
Molecular FormulaC16H19BrClFN2O3
Molecular Weight421.69 g/mol
Exact Mass420.03
IUPAC Nametert-butyl 4-(4-bromo-5-chloro-2-fluorobenzoyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2cc(Cl)c(Br)cc2F)CC1
InChIInChI=1S/C16H19BrClFN2O3/c1-16(2,3)24-15(23)21-6-4-20(5-7-21)14(22)10-8-12(18)11(17)9-13(10)19/h8-9H,4-7H2,1-3H3
InChIKeyRSFJSOATFULVSV-UHFFFAOYSA-N
XLogP3.93
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.69
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze tert-butyl 4-(4-bromo-5-chloro-2-fluorobenzoyl)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-(4-bromo-5-chloro-2-fluorobenzoyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-bromo-5-chloro-2-fluorobenzoyl)piperazine-1-carboxylate (CID 167101735) is tert-butyl 4-(4-bromo-5-chloro-2-fluorobenzoyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-bromo-5-chloro-2-fluorobenzoyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-bromo-5-chloro-2-fluorobenzoyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)c2cc(Cl)c(Br)cc2F)CC1.
What is the InChIKey of tert-butyl 4-(4-bromo-5-chloro-2-fluorobenzoyl)piperazine-1-carboxylate?
The InChIKey is RSFJSOATFULVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrClFN2O3/c1-16(2,3)24-15(23)21-6-4-20(5-7-21)14(22)10-8-12(18)11(17)9-13(10)19/h8-9H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4-(4-bromo-5-chloro-2-fluorobenzoyl)piperazine-1-carboxylate?
tert-butyl 4-(4-bromo-5-chloro-2-fluorobenzoyl)piperazine-1-carboxylate has a molecular weight of 421.69 g/mol, XLogP of 3.93, 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-5-chloro-2-fluorobenzoyl)piperazine-1-carboxylate is sourced from PubChem (CID 167101735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).