3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-2,2-dimethylpropanoate

C15H21FN2O2 — CID 42185127

IUPAC3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-2,2-dimethylpropanoate
SMILESCC(C)(C[NH+]1CCN(c2ccc(F)cc2)CC1)C(=O)[O-]
InChIInChI=1S/C15H21FN2O2/c1-15(2,14(19)20)11-17-7-9-18(10-8-17)13-5-3-12(16)4-6-13/h3-6H,7-11H2,1-2H3,(H,19,20)
InChIKeyVNBGYQZTSMXTSN-UHFFFAOYSA-N
MW280.34 g/mol
LogP-0.69
Rot. Bonds4

About 3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-2,2-dimethylpropanoate

3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-2,2-dimethylpropanoate (PubChem CID 42185127) has the molecular formula C15H21FN2O2 and a molecular weight of 280.34 g/mol. Its IUPAC name is 3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Name3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-2,2-dimethylpropanoate
PubChem CID42185127
Molecular FormulaC15H21FN2O2
Molecular Weight280.34 g/mol
Exact Mass280.16
IUPAC Name3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-2,2-dimethylpropanoate
SMILESCC(C)(C[NH+]1CCN(c2ccc(F)cc2)CC1)C(=O)[O-]
InChIInChI=1S/C15H21FN2O2/c1-15(2,14(19)20)11-17-7-9-18(10-8-17)13-5-3-12(16)4-6-13/h3-6H,7-11H2,1-2H3,(H,19,20)
InChIKeyVNBGYQZTSMXTSN-UHFFFAOYSA-N
XLogP-0.69
TPSA47.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 5-0.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-2,2-dimethylpropanoate
CID 42229870
3-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]-2,2-dimethylpropanoate
CID 42185151
1-[4-(4-fluorophenyl)piperazin-1-yl]-3,3-dimethylbutan-2-one
CID 4083768
1-(2,4-dihydroxy-3-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethanone
CID 7162005
3-[4-(4-fluorophenyl)piperazin-1-yl]-2,2-dimethylpropanoic acid
CID 22687094
N-(4-acetamidophenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 8704189
1-(4-fluorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethanone
CID 4743766
1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]ethanone
CID 2402814
2-[(3R,4S)-1-acetyl-3-[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]piperidin-4-yl]acetate
CID 25313351
2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 6978065
N-[3,5-bis(trifluoromethyl)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 7022975
2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 2478164

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-2,2-dimethylpropanoate?
The IUPAC name of 3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-2,2-dimethylpropanoate (CID 42185127) is 3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-2,2-dimethylpropanoate.
What is the SMILES notation for 3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-2,2-dimethylpropanoate?
The canonical SMILES for 3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-2,2-dimethylpropanoate is CC(C)(C[NH+]1CCN(c2ccc(F)cc2)CC1)C(=O)[O-].
What is the InChIKey of 3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-2,2-dimethylpropanoate?
The InChIKey is VNBGYQZTSMXTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O2/c1-15(2,14(19)20)11-17-7-9-18(10-8-17)13-5-3-12(16)4-6-13/h3-6H,7-11H2,1-2H3,(H,19,20).
What are the key properties of 3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-2,2-dimethylpropanoate?
3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-2,2-dimethylpropanoate has a molecular weight of 280.34 g/mol, XLogP of -0.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-2,2-dimethylpropanoate is sourced from PubChem (CID 42185127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).