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

C16H18BrF3N2O2S — CID 86673190

IUPACtert-butyl 3-(5-bromo-2-fluorophenyl)-3-(difluoromethyl)-5-sulfanylidenepiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=S)NC(c2cc(Br)ccc2F)(C(F)F)C1
InChIInChI=1S/C16H18BrF3N2O2S/c1-15(2,3)24-14(23)22-7-12(25)21-16(8-22,13(19)20)10-6-9(17)4-5-11(10)18/h4-6,13H,7-8H2,1-3H3,(H,21,25)
InChIKeyZZFLKCFGLIVISJ-UHFFFAOYSA-N
MW439.30 g/mol
LogP4.22
Rot. Bonds2

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

tert-butyl 3-(5-bromo-2-fluorophenyl)-3-(difluoromethyl)-5-sulfanylidenepiperazine-1-carboxylate (PubChem CID 86673190) has the molecular formula C16H18BrF3N2O2S and a molecular weight of 439.30 g/mol. Its IUPAC name is tert-butyl 3-(5-bromo-2-fluorophenyl)-3-(difluoromethyl)-5-sulfanylidenepiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(5-bromo-2-fluorophenyl)-3-(difluoromethyl)-5-sulfanylidenepiperazine-1-carboxylate
PubChem CID86673190
Molecular FormulaC16H18BrF3N2O2S
Molecular Weight439.30 g/mol
Exact Mass438.02
IUPAC Nametert-butyl 3-(5-bromo-2-fluorophenyl)-3-(difluoromethyl)-5-sulfanylidenepiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=S)NC(c2cc(Br)ccc2F)(C(F)F)C1
InChIInChI=1S/C16H18BrF3N2O2S/c1-15(2,3)24-14(23)22-7-12(25)21-16(8-22,13(19)20)10-6-9(17)4-5-11(10)18/h4-6,13H,7-8H2,1-3H3,(H,21,25)
InChIKeyZZFLKCFGLIVISJ-UHFFFAOYSA-N
XLogP4.22
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.30
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-Butyl 3-(3-bromophenyl)piperazine-1-carboxylate
CID 16740704
tert-Butyl 2-(3-bromophenyl)piperazine-1-carboxylate
CID 45036903
tert-butyl N-[2-(5-bromo-2,4-difluorophenyl)-2-(methylamino)propyl]carbamate
CID 57514203
[1-(5-Bromo-2-fluoro-phenyl)-1-methyl-2-methylamino-ethyl]-carbamic acid tert-butyl ester
CID 66631352
tert-butyl N-[2-(5-bromo-2-fluorophenyl)-2-(methylamino)propyl]carbamate
CID 66631353
tert-butyl N-[2-(5-bromo-2,4-difluorophenyl)-1-(methylamino)propan-2-yl]carbamate
CID 66631959
3-(5-Bromo-2-fluoro-phenyl)-5-tert-butoxycarbonylamino-3-difluoromethyl-3,6-dihydro-2H-pyrazine-1-carboxylic acid tert-butyl ester
CID 67297468
5-Amino-3-(5-bromo-2-fluoro-phenyl)-3-difluoromethyl-3,6-dihydro-2H-pyrazine-1-carboxylic acid tert-butyl ester
CID 67297502
3-(5-Bromo-2-fluoro-phenyl)-3-difluoromethyl-5-oxo-piperazine-1-carboxylic acid tert-butyl ester
CID 67297761
4-Bromo-2-(4-BOC-piperazinomethyl)-1-fluorobenzene
CID 70699689
5-(5-Bromo-2-fluoro-phenyl)-1,5-dimethyl-3-thioxo-piperazin-2-one
CID 86673186
[1-Aminomethyl-1-(5-bromo-2-fluoro-phenyl)-2,2-difluoro-ethyl]-carbamic acid tert-butyl ester
CID 86673187

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(5-bromo-2-fluorophenyl)-3-(difluoromethyl)-5-sulfanylidenepiperazine-1-carboxylate?
The IUPAC name of tert-butyl 3-(5-bromo-2-fluorophenyl)-3-(difluoromethyl)-5-sulfanylidenepiperazine-1-carboxylate (CID 86673190) is tert-butyl 3-(5-bromo-2-fluorophenyl)-3-(difluoromethyl)-5-sulfanylidenepiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(5-bromo-2-fluorophenyl)-3-(difluoromethyl)-5-sulfanylidenepiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(5-bromo-2-fluorophenyl)-3-(difluoromethyl)-5-sulfanylidenepiperazine-1-carboxylate is CC(C)(C)OC(=O)N1CC(=S)NC(c2cc(Br)ccc2F)(C(F)F)C1.
What is the InChIKey of tert-butyl 3-(5-bromo-2-fluorophenyl)-3-(difluoromethyl)-5-sulfanylidenepiperazine-1-carboxylate?
The InChIKey is ZZFLKCFGLIVISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrF3N2O2S/c1-15(2,3)24-14(23)22-7-12(25)21-16(8-22,13(19)20)10-6-9(17)4-5-11(10)18/h4-6,13H,7-8H2,1-3H3,(H,21,25).
What are the key properties of tert-butyl 3-(5-bromo-2-fluorophenyl)-3-(difluoromethyl)-5-sulfanylidenepiperazine-1-carboxylate?
tert-butyl 3-(5-bromo-2-fluorophenyl)-3-(difluoromethyl)-5-sulfanylidenepiperazine-1-carboxylate has a molecular weight of 439.30 g/mol, XLogP of 4.22, 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-sulfanylidenepiperazine-1-carboxylate is sourced from PubChem (CID 86673190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).