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

C16H20BrF3N2O2S — CID 141299453

IUPACtert-butyl 3-(5-bromo-2-fluorophenyl)-3-(difluoromethyl)-5-sulfanylpiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(S)NC(c2cc(Br)ccc2F)(C(F)F)C1
InChIInChI=1S/C16H20BrF3N2O2S/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/h4-6,12-13,21,25H,7-8H2,1-3H3
InChIKeyNEQFDQREWGMIRN-UHFFFAOYSA-N
MW441.31 g/mol
LogP4.14
Rot. Bonds2

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

tert-butyl 3-(5-bromo-2-fluorophenyl)-3-(difluoromethyl)-5-sulfanylpiperazine-1-carboxylate (PubChem CID 141299453) has the molecular formula C16H20BrF3N2O2S and a molecular weight of 441.31 g/mol. Its IUPAC name is tert-butyl 3-(5-bromo-2-fluorophenyl)-3-(difluoromethyl)-5-sulfanylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(5-bromo-2-fluorophenyl)-3-(difluoromethyl)-5-sulfanylpiperazine-1-carboxylate
PubChem CID141299453
Molecular FormulaC16H20BrF3N2O2S
Molecular Weight441.31 g/mol
Exact Mass440.04
IUPAC Nametert-butyl 3-(5-bromo-2-fluorophenyl)-3-(difluoromethyl)-5-sulfanylpiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(S)NC(c2cc(Br)ccc2F)(C(F)F)C1
InChIInChI=1S/C16H20BrF3N2O2S/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/h4-6,12-13,21,25H,7-8H2,1-3H3
InChIKeyNEQFDQREWGMIRN-UHFFFAOYSA-N
XLogP4.14
TPSA41.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.31
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(5-bromo-2-fluorophenyl)-3-(difluoromethyl)-5-sulfanylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 3-(5-bromo-2-fluorophenyl)-3-(difluoromethyl)-5-sulfanylpiperazine-1-carboxylate (CID 141299453) is tert-butyl 3-(5-bromo-2-fluorophenyl)-3-(difluoromethyl)-5-sulfanylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(5-bromo-2-fluorophenyl)-3-(difluoromethyl)-5-sulfanylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(5-bromo-2-fluorophenyl)-3-(difluoromethyl)-5-sulfanylpiperazine-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-sulfanylpiperazine-1-carboxylate?
The InChIKey is NEQFDQREWGMIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrF3N2O2S/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/h4-6,12-13,21,25H,7-8H2,1-3H3.
What are the key properties of tert-butyl 3-(5-bromo-2-fluorophenyl)-3-(difluoromethyl)-5-sulfanylpiperazine-1-carboxylate?
tert-butyl 3-(5-bromo-2-fluorophenyl)-3-(difluoromethyl)-5-sulfanylpiperazine-1-carboxylate has a molecular weight of 441.31 g/mol, XLogP of 4.14, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(5-bromo-2-fluorophenyl)-3-(difluoromethyl)-5-sulfanylpiperazine-1-carboxylate is sourced from PubChem (CID 141299453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).