1-(4-fluoropiperazin-4-ium-1-yl)-2-methylpropan-1-one

C8H16FN2O+ — CID 143639860

IUPAC1-(4-fluoropiperazin-4-ium-1-yl)-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CC[NH+](F)CC1
InChIInChI=1S/C8H15FN2O/c1-7(2)8(12)10-3-5-11(9)6-4-10/h7H,3-6H2,1-2H3/p+1
InChIKeyUJYZAFNIWQZKQW-UHFFFAOYSA-O
MW175.23 g/mol
LogP-0.75
Rot. Bonds1

About 1-(4-fluoropiperazin-4-ium-1-yl)-2-methylpropan-1-one

1-(4-fluoropiperazin-4-ium-1-yl)-2-methylpropan-1-one (PubChem CID 143639860) has the molecular formula C8H16FN2O+ and a molecular weight of 175.23 g/mol. Its IUPAC name is 1-(4-fluoropiperazin-4-ium-1-yl)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(4-fluoropiperazin-4-ium-1-yl)-2-methylpropan-1-one
PubChem CID143639860
Molecular FormulaC8H16FN2O+
Molecular Weight175.23 g/mol
Exact Mass175.12
IUPAC Name1-(4-fluoropiperazin-4-ium-1-yl)-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CC[NH+](F)CC1
InChIInChI=1S/C8H15FN2O/c1-7(2)8(12)10-3-5-11(9)6-4-10/h7H,3-6H2,1-2H3/p+1
InChIKeyUJYZAFNIWQZKQW-UHFFFAOYSA-O
XLogP-0.75
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 5-0.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoropiperazin-4-ium-1-yl)-2-methylpropan-1-one?
The IUPAC name of 1-(4-fluoropiperazin-4-ium-1-yl)-2-methylpropan-1-one (CID 143639860) is 1-(4-fluoropiperazin-4-ium-1-yl)-2-methylpropan-1-one.
What is the SMILES notation for 1-(4-fluoropiperazin-4-ium-1-yl)-2-methylpropan-1-one?
The canonical SMILES for 1-(4-fluoropiperazin-4-ium-1-yl)-2-methylpropan-1-one is CC(C)C(=O)N1CC[NH+](F)CC1.
What is the InChIKey of 1-(4-fluoropiperazin-4-ium-1-yl)-2-methylpropan-1-one?
The InChIKey is UJYZAFNIWQZKQW-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H15FN2O/c1-7(2)8(12)10-3-5-11(9)6-4-10/h7H,3-6H2,1-2H3/p+1.
What are the key properties of 1-(4-fluoropiperazin-4-ium-1-yl)-2-methylpropan-1-one?
1-(4-fluoropiperazin-4-ium-1-yl)-2-methylpropan-1-one has a molecular weight of 175.23 g/mol, XLogP of -0.75, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoropiperazin-4-ium-1-yl)-2-methylpropan-1-one is sourced from PubChem (CID 143639860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).