tert-butyl 3-(5-bromo-2-fluorophenyl)-3-(difluoromethyl)-5-oxopiperazine-1-carboxylate

C16H18BrF3N2O3 — CID 67297761

IUPACtert-butyl 3-(5-bromo-2-fluorophenyl)-3-(difluoromethyl)-5-oxopiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=O)NC(c2cc(Br)ccc2F)(C(F)F)C1
InChIInChI=1S/C16H18BrF3N2O3/c1-15(2,3)25-14(24)22-7-12(23)21-16(8-22,13(19)20)10-6-9(17)4-5-11(10)18/h4-6,13H,7-8H2,1-3H3,(H,21,23)
InChIKeyDLTLALUFACBMHJ-UHFFFAOYSA-N
MW423.23 g/mol
LogP3.42
Rot. Bonds2

About tert-butyl 3-(5-bromo-2-fluorophenyl)-3-(difluoromethyl)-5-oxopiperazine-1-carboxylate

tert-butyl 3-(5-bromo-2-fluorophenyl)-3-(difluoromethyl)-5-oxopiperazine-1-carboxylate (PubChem CID 67297761) has the molecular formula C16H18BrF3N2O3 and a molecular weight of 423.23 g/mol. Its IUPAC name is tert-butyl 3-(5-bromo-2-fluorophenyl)-3-(difluoromethyl)-5-oxopiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(5-bromo-2-fluorophenyl)-3-(difluoromethyl)-5-oxopiperazine-1-carboxylate
PubChem CID67297761
Molecular FormulaC16H18BrF3N2O3
Molecular Weight423.23 g/mol
Exact Mass422.05
IUPAC Nametert-butyl 3-(5-bromo-2-fluorophenyl)-3-(difluoromethyl)-5-oxopiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=O)NC(c2cc(Br)ccc2F)(C(F)F)C1
InChIInChI=1S/C16H18BrF3N2O3/c1-15(2,3)25-14(24)22-7-12(23)21-16(8-22,13(19)20)10-6-9(17)4-5-11(10)18/h4-6,13H,7-8H2,1-3H3,(H,21,23)
InChIKeyDLTLALUFACBMHJ-UHFFFAOYSA-N
XLogP3.42
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.23
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(5-bromo-2-fluorophenyl)-3-(difluoromethyl)-5-oxopiperazine-1-carboxylate?
The IUPAC name of tert-butyl 3-(5-bromo-2-fluorophenyl)-3-(difluoromethyl)-5-oxopiperazine-1-carboxylate (CID 67297761) is tert-butyl 3-(5-bromo-2-fluorophenyl)-3-(difluoromethyl)-5-oxopiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(5-bromo-2-fluorophenyl)-3-(difluoromethyl)-5-oxopiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(5-bromo-2-fluorophenyl)-3-(difluoromethyl)-5-oxopiperazine-1-carboxylate is CC(C)(C)OC(=O)N1CC(=O)NC(c2cc(Br)ccc2F)(C(F)F)C1.
What is the InChIKey of tert-butyl 3-(5-bromo-2-fluorophenyl)-3-(difluoromethyl)-5-oxopiperazine-1-carboxylate?
The InChIKey is DLTLALUFACBMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrF3N2O3/c1-15(2,3)25-14(24)22-7-12(23)21-16(8-22,13(19)20)10-6-9(17)4-5-11(10)18/h4-6,13H,7-8H2,1-3H3,(H,21,23).
What are the key properties of tert-butyl 3-(5-bromo-2-fluorophenyl)-3-(difluoromethyl)-5-oxopiperazine-1-carboxylate?
tert-butyl 3-(5-bromo-2-fluorophenyl)-3-(difluoromethyl)-5-oxopiperazine-1-carboxylate has a molecular weight of 423.23 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(5-bromo-2-fluorophenyl)-3-(difluoromethyl)-5-oxopiperazine-1-carboxylate is sourced from PubChem (CID 67297761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).