(4-fluorophenyl)-(4-piperazin-4-ium-1-ylphenyl)methanone

C17H18FN2O+ — CID 7148698

IUPAC(4-fluorophenyl)-(4-piperazin-4-ium-1-ylphenyl)methanone
SMILESO=C(c1ccc(F)cc1)c1ccc(N2CC[NH2+]CC2)cc1
InChIInChI=1S/C17H17FN2O/c18-15-5-1-13(2-6-15)17(21)14-3-7-16(8-4-14)20-11-9-19-10-12-20/h1-8,19H,9-12H2/p+1
InChIKeyXMVLLOZSGQGVCX-UHFFFAOYSA-O
MW285.34 g/mol
LogP1.44
Rot. Bonds3

About (4-fluorophenyl)-(4-piperazin-4-ium-1-ylphenyl)methanone

(4-fluorophenyl)-(4-piperazin-4-ium-1-ylphenyl)methanone (PubChem CID 7148698) has the molecular formula C17H18FN2O+ and a molecular weight of 285.34 g/mol. Its IUPAC name is (4-fluorophenyl)-(4-piperazin-4-ium-1-ylphenyl)methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-(4-piperazin-4-ium-1-ylphenyl)methanone
PubChem CID7148698
Molecular FormulaC17H18FN2O+
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name(4-fluorophenyl)-(4-piperazin-4-ium-1-ylphenyl)methanone
SMILESO=C(c1ccc(F)cc1)c1ccc(N2CC[NH2+]CC2)cc1
InChIInChI=1S/C17H17FN2O/c18-15-5-1-13(2-6-15)17(21)14-3-7-16(8-4-14)20-11-9-19-10-12-20/h1-8,19H,9-12H2/p+1
InChIKeyXMVLLOZSGQGVCX-UHFFFAOYSA-O
XLogP1.44
TPSA36.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[4-(aziridin-1-yl)phenyl]-phenylmethanone
CID 102156745
[6-(4-fluorophenyl)-3-pyridinyl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone
CID 1485800
[4-(4-aminophenyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 9161600
[4-(4-chlorophenyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 873857
4-piperazin-4-ium-1-ylaniline
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CID 86748187
(3-fluorophenyl)-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]methanone
CID 6948315
4-fluoro-N-[4-(4-phenylpiperazin-1-yl)phenyl]benzamide
CID 112983940
(2S)-2-(4-fluorophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetic acid
CID 97135011
4-[4-(4-fluorophenyl)piperazin-1-yl]-N'-hydroxybenzenecarboximidamide
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1-(4-acetylpiperazin-1-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethane-1,2-dione
CID 108508298

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-(4-piperazin-4-ium-1-ylphenyl)methanone?
The IUPAC name of (4-fluorophenyl)-(4-piperazin-4-ium-1-ylphenyl)methanone (CID 7148698) is (4-fluorophenyl)-(4-piperazin-4-ium-1-ylphenyl)methanone.
What is the SMILES notation for (4-fluorophenyl)-(4-piperazin-4-ium-1-ylphenyl)methanone?
The canonical SMILES for (4-fluorophenyl)-(4-piperazin-4-ium-1-ylphenyl)methanone is O=C(c1ccc(F)cc1)c1ccc(N2CC[NH2+]CC2)cc1.
What is the InChIKey of (4-fluorophenyl)-(4-piperazin-4-ium-1-ylphenyl)methanone?
The InChIKey is XMVLLOZSGQGVCX-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H17FN2O/c18-15-5-1-13(2-6-15)17(21)14-3-7-16(8-4-14)20-11-9-19-10-12-20/h1-8,19H,9-12H2/p+1.
What are the key properties of (4-fluorophenyl)-(4-piperazin-4-ium-1-ylphenyl)methanone?
(4-fluorophenyl)-(4-piperazin-4-ium-1-ylphenyl)methanone has a molecular weight of 285.34 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-(4-piperazin-4-ium-1-ylphenyl)methanone is sourced from PubChem (CID 7148698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).