1-but-3-ynyl-4-(3-(18F)fluoropropyl)piperazine

C11H19FN2 — CID 134330325

IUPAC1-but-3-ynyl-4-(3-(18F)fluoropropyl)piperazine
SMILESC#CCCN1CCN(CCC[18F])CC1
InChIInChI=1S/C11H19FN2/c1-2-3-6-13-8-10-14(11-9-13)7-4-5-12/h1H,3-11H2/i12-1
InChIKeyIDCJBZACQGQJJJ-DWSYCVKZSA-N
MW197.29 g/mol
LogP0.99
Rot. Bonds5

About 1-but-3-ynyl-4-(3-(18F)fluoropropyl)piperazine

1-but-3-ynyl-4-(3-(18F)fluoropropyl)piperazine (PubChem CID 134330325) has the molecular formula C11H19FN2 and a molecular weight of 197.29 g/mol. Its IUPAC name is 1-but-3-ynyl-4-(3-(18F)fluoropropyl)piperazine.

Molecular Properties

Compound Name1-but-3-ynyl-4-(3-(18F)fluoropropyl)piperazine
PubChem CID134330325
Molecular FormulaC11H19FN2
Molecular Weight197.29 g/mol
Exact Mass197.16
IUPAC Name1-but-3-ynyl-4-(3-(18F)fluoropropyl)piperazine
SMILESC#CCCN1CCN(CCC[18F])CC1
InChIInChI=1S/C11H19FN2/c1-2-3-6-13-8-10-14(11-9-13)7-4-5-12/h1H,3-11H2/i12-1
InChIKeyIDCJBZACQGQJJJ-DWSYCVKZSA-N
XLogP0.99
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.29
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-but-3-ynyl-4-(3-(18F)fluoropropyl)piperazine?
The IUPAC name of 1-but-3-ynyl-4-(3-(18F)fluoropropyl)piperazine (CID 134330325) is 1-but-3-ynyl-4-(3-(18F)fluoropropyl)piperazine.
What is the SMILES notation for 1-but-3-ynyl-4-(3-(18F)fluoropropyl)piperazine?
The canonical SMILES for 1-but-3-ynyl-4-(3-(18F)fluoropropyl)piperazine is C#CCCN1CCN(CCC[18F])CC1.
What is the InChIKey of 1-but-3-ynyl-4-(3-(18F)fluoropropyl)piperazine?
The InChIKey is IDCJBZACQGQJJJ-DWSYCVKZSA-N. The full InChI is InChI=1S/C11H19FN2/c1-2-3-6-13-8-10-14(11-9-13)7-4-5-12/h1H,3-11H2/i12-1.
What are the key properties of 1-but-3-ynyl-4-(3-(18F)fluoropropyl)piperazine?
1-but-3-ynyl-4-(3-(18F)fluoropropyl)piperazine has a molecular weight of 197.29 g/mol, XLogP of 0.99, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-ynyl-4-(3-(18F)fluoropropyl)piperazine is sourced from PubChem (CID 134330325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).