2-tert-butyl-5-(4-fluorobut-2-ynoxy)piperazine

C12H21FN2O — CID 154601214

IUPAC2-tert-butyl-5-(4-fluorobut-2-ynoxy)piperazine
SMILESCC(C)(C)C1CNC(OCC#CCF)CN1
InChIInChI=1S/C12H21FN2O/c1-12(2,3)10-8-15-11(9-14-10)16-7-5-4-6-13/h10-11,14-15H,6-9H2,1-3H3
InChIKeyQWIYPXKRMBYSNR-UHFFFAOYSA-N
MW228.31 g/mol
LogP0.91
Rot. Bonds2

About 2-tert-butyl-5-(4-fluorobut-2-ynoxy)piperazine

2-tert-butyl-5-(4-fluorobut-2-ynoxy)piperazine (PubChem CID 154601214) has the molecular formula C12H21FN2O and a molecular weight of 228.31 g/mol. Its IUPAC name is 2-tert-butyl-5-(4-fluorobut-2-ynoxy)piperazine.

Molecular Properties

Compound Name2-tert-butyl-5-(4-fluorobut-2-ynoxy)piperazine
PubChem CID154601214
Molecular FormulaC12H21FN2O
Molecular Weight228.31 g/mol
Exact Mass228.16
IUPAC Name2-tert-butyl-5-(4-fluorobut-2-ynoxy)piperazine
SMILESCC(C)(C)C1CNC(OCC#CCF)CN1
InChIInChI=1S/C12H21FN2O/c1-12(2,3)10-8-15-11(9-14-10)16-7-5-4-6-13/h10-11,14-15H,6-9H2,1-3H3
InChIKeyQWIYPXKRMBYSNR-UHFFFAOYSA-N
XLogP0.91
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.31
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-(4-fluorobut-2-ynoxy)piperazine?
The IUPAC name of 2-tert-butyl-5-(4-fluorobut-2-ynoxy)piperazine (CID 154601214) is 2-tert-butyl-5-(4-fluorobut-2-ynoxy)piperazine.
What is the SMILES notation for 2-tert-butyl-5-(4-fluorobut-2-ynoxy)piperazine?
The canonical SMILES for 2-tert-butyl-5-(4-fluorobut-2-ynoxy)piperazine is CC(C)(C)C1CNC(OCC#CCF)CN1.
What is the InChIKey of 2-tert-butyl-5-(4-fluorobut-2-ynoxy)piperazine?
The InChIKey is QWIYPXKRMBYSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21FN2O/c1-12(2,3)10-8-15-11(9-14-10)16-7-5-4-6-13/h10-11,14-15H,6-9H2,1-3H3.
What are the key properties of 2-tert-butyl-5-(4-fluorobut-2-ynoxy)piperazine?
2-tert-butyl-5-(4-fluorobut-2-ynoxy)piperazine has a molecular weight of 228.31 g/mol, XLogP of 0.91, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-(4-fluorobut-2-ynoxy)piperazine is sourced from PubChem (CID 154601214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).