tert-butyl 4-(4-chloro-5-fluoro-2-formylphenyl)piperazine-1-carboxylate

C16H20ClFN2O3 — CID 162434295

IUPACtert-butyl 4-(4-chloro-5-fluoro-2-formylphenyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(F)c(Cl)cc2C=O)CC1
InChIInChI=1S/C16H20ClFN2O3/c1-16(2,3)23-15(22)20-6-4-19(5-7-20)14-9-13(18)12(17)8-11(14)10-21/h8-10H,4-7H2,1-3H3
InChIKeyUBTPBTKUAFMFBG-UHFFFAOYSA-N
MW342.80 g/mol
LogP3.35
Rot. Bonds2

About tert-butyl 4-(4-chloro-5-fluoro-2-formylphenyl)piperazine-1-carboxylate

tert-butyl 4-(4-chloro-5-fluoro-2-formylphenyl)piperazine-1-carboxylate (PubChem CID 162434295) has the molecular formula C16H20ClFN2O3 and a molecular weight of 342.80 g/mol. Its IUPAC name is tert-butyl 4-(4-chloro-5-fluoro-2-formylphenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-chloro-5-fluoro-2-formylphenyl)piperazine-1-carboxylate
PubChem CID162434295
Molecular FormulaC16H20ClFN2O3
Molecular Weight342.80 g/mol
Exact Mass342.11
IUPAC Nametert-butyl 4-(4-chloro-5-fluoro-2-formylphenyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(F)c(Cl)cc2C=O)CC1
InChIInChI=1S/C16H20ClFN2O3/c1-16(2,3)23-15(22)20-6-4-19(5-7-20)14-9-13(18)12(17)8-11(14)10-21/h8-10H,4-7H2,1-3H3
InChIKeyUBTPBTKUAFMFBG-UHFFFAOYSA-N
XLogP3.35
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.80
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-chloro-5-fluoro-2-formylphenyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-chloro-5-fluoro-2-formylphenyl)piperazine-1-carboxylate (CID 162434295) is tert-butyl 4-(4-chloro-5-fluoro-2-formylphenyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-chloro-5-fluoro-2-formylphenyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-chloro-5-fluoro-2-formylphenyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cc(F)c(Cl)cc2C=O)CC1.
What is the InChIKey of tert-butyl 4-(4-chloro-5-fluoro-2-formylphenyl)piperazine-1-carboxylate?
The InChIKey is UBTPBTKUAFMFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClFN2O3/c1-16(2,3)23-15(22)20-6-4-19(5-7-20)14-9-13(18)12(17)8-11(14)10-21/h8-10H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4-(4-chloro-5-fluoro-2-formylphenyl)piperazine-1-carboxylate?
tert-butyl 4-(4-chloro-5-fluoro-2-formylphenyl)piperazine-1-carboxylate has a molecular weight of 342.80 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-chloro-5-fluoro-2-formylphenyl)piperazine-1-carboxylate is sourced from PubChem (CID 162434295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).