1-(4-butan-2-yl-3-fluoropiperazin-1-yl)prop-2-en-1-one

C11H19FN2O — CID 155474816

IUPAC1-(4-butan-2-yl-3-fluoropiperazin-1-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C(C)CC)C(F)C1
InChIInChI=1S/C11H19FN2O/c1-4-9(3)14-7-6-13(8-10(14)12)11(15)5-2/h5,9-10H,2,4,6-8H2,1,3H3
InChIKeyCNOFMBJRVQDWLI-UHFFFAOYSA-N
MW214.28 g/mol
LogP1.41
Rot. Bonds3

About 1-(4-butan-2-yl-3-fluoropiperazin-1-yl)prop-2-en-1-one

1-(4-butan-2-yl-3-fluoropiperazin-1-yl)prop-2-en-1-one (PubChem CID 155474816) has the molecular formula C11H19FN2O and a molecular weight of 214.28 g/mol. Its IUPAC name is 1-(4-butan-2-yl-3-fluoropiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-butan-2-yl-3-fluoropiperazin-1-yl)prop-2-en-1-one
PubChem CID155474816
Molecular FormulaC11H19FN2O
Molecular Weight214.28 g/mol
Exact Mass214.15
IUPAC Name1-(4-butan-2-yl-3-fluoropiperazin-1-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C(C)CC)C(F)C1
InChIInChI=1S/C11H19FN2O/c1-4-9(3)14-7-6-13(8-10(14)12)11(15)5-2/h5,9-10H,2,4,6-8H2,1,3H3
InChIKeyCNOFMBJRVQDWLI-UHFFFAOYSA-N
XLogP1.41
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.28
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-butan-2-yl-3-fluoropiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of 1-(4-butan-2-yl-3-fluoropiperazin-1-yl)prop-2-en-1-one (CID 155474816) is 1-(4-butan-2-yl-3-fluoropiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(4-butan-2-yl-3-fluoropiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for 1-(4-butan-2-yl-3-fluoropiperazin-1-yl)prop-2-en-1-one is C=CC(=O)N1CCN(C(C)CC)C(F)C1.
What is the InChIKey of 1-(4-butan-2-yl-3-fluoropiperazin-1-yl)prop-2-en-1-one?
The InChIKey is CNOFMBJRVQDWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19FN2O/c1-4-9(3)14-7-6-13(8-10(14)12)11(15)5-2/h5,9-10H,2,4,6-8H2,1,3H3.
What are the key properties of 1-(4-butan-2-yl-3-fluoropiperazin-1-yl)prop-2-en-1-one?
1-(4-butan-2-yl-3-fluoropiperazin-1-yl)prop-2-en-1-one has a molecular weight of 214.28 g/mol, XLogP of 1.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butan-2-yl-3-fluoropiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 155474816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).