1-tert-butyl-4-(fluoromethyldisulfanyl)piperazine

C9H19FN2S2 — CID 170060752

IUPAC1-tert-butyl-4-(fluoromethyldisulfanyl)piperazine
SMILESCC(C)(C)N1CCN(SSCF)CC1
InChIInChI=1S/C9H19FN2S2/c1-9(2,3)11-4-6-12(7-5-11)14-13-8-10/h4-8H2,1-3H3
InChIKeyXFQMAYACRGNORT-UHFFFAOYSA-N
MW238.40 g/mol
LogP2.63
Rot. Bonds3

About 1-tert-butyl-4-(fluoromethyldisulfanyl)piperazine

1-tert-butyl-4-(fluoromethyldisulfanyl)piperazine (PubChem CID 170060752) has the molecular formula C9H19FN2S2 and a molecular weight of 238.40 g/mol. Its IUPAC name is 1-tert-butyl-4-(fluoromethyldisulfanyl)piperazine.

Molecular Properties

Compound Name1-tert-butyl-4-(fluoromethyldisulfanyl)piperazine
PubChem CID170060752
Molecular FormulaC9H19FN2S2
Molecular Weight238.40 g/mol
Exact Mass238.10
IUPAC Name1-tert-butyl-4-(fluoromethyldisulfanyl)piperazine
SMILESCC(C)(C)N1CCN(SSCF)CC1
InChIInChI=1S/C9H19FN2S2/c1-9(2,3)11-4-6-12(7-5-11)14-13-8-10/h4-8H2,1-3H3
InChIKeyXFQMAYACRGNORT-UHFFFAOYSA-N
XLogP2.63
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.40
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(fluoromethyldisulfanyl)piperazine?
The IUPAC name of 1-tert-butyl-4-(fluoromethyldisulfanyl)piperazine (CID 170060752) is 1-tert-butyl-4-(fluoromethyldisulfanyl)piperazine.
What is the SMILES notation for 1-tert-butyl-4-(fluoromethyldisulfanyl)piperazine?
The canonical SMILES for 1-tert-butyl-4-(fluoromethyldisulfanyl)piperazine is CC(C)(C)N1CCN(SSCF)CC1.
What is the InChIKey of 1-tert-butyl-4-(fluoromethyldisulfanyl)piperazine?
The InChIKey is XFQMAYACRGNORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19FN2S2/c1-9(2,3)11-4-6-12(7-5-11)14-13-8-10/h4-8H2,1-3H3.
What are the key properties of 1-tert-butyl-4-(fluoromethyldisulfanyl)piperazine?
1-tert-butyl-4-(fluoromethyldisulfanyl)piperazine has a molecular weight of 238.40 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(fluoromethyldisulfanyl)piperazine is sourced from PubChem (CID 170060752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).