3-[4-(4-fluorophenyl)piperazin-1-yl]-2,2-dimethylpropanoic acid

C15H21FN2O2 — CID 22687094

IUPAC3-[4-(4-fluorophenyl)piperazin-1-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(CN1CCN(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
LogP2.06
Rot. Bonds4

About 3-[4-(4-fluorophenyl)piperazin-1-yl]-2,2-dimethylpropanoic acid

3-[4-(4-fluorophenyl)piperazin-1-yl]-2,2-dimethylpropanoic acid (PubChem CID 22687094) has the molecular formula C15H21FN2O2 and a molecular weight of 280.34 g/mol. Its IUPAC name is 3-[4-(4-fluorophenyl)piperazin-1-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[4-(4-fluorophenyl)piperazin-1-yl]-2,2-dimethylpropanoic acid
PubChem CID22687094
Molecular FormulaC15H21FN2O2
Molecular Weight280.34 g/mol
Exact Mass280.16
IUPAC Name3-[4-(4-fluorophenyl)piperazin-1-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(CN1CCN(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
XLogP2.06
TPSA43.78 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 ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(4-fluorophenyl)piperazin-1-yl]-3,3-dimethylbutan-2-one
CID 4083768
3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]pentan-3-ol
CID 115919273
3-[4-(3-methoxyphenyl)piperazin-1-yl]-2,2-dimethylpropanoic acid
CID 62272663
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2,2-dimethylpropanamide
CID 42266574
4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]cyclohexan-1-ol;bis(2,2,2-trifluoroacetic acid)
CID 154924391
3-[4-(8-fluorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid
CID 11675644
3-amino-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-methylbutan-1-one
CID 64685927
1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 3659016
2-[4-(4-fluorophenyl)piperazin-1-yl]-N-propan-2-ylacetamide
CID 1439429
2-[4-(4-fluorophenyl)piperazin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 108995416
N-[2-[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]propan-2-yl]acetamide
CID 11545168
4-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]benzoic acid
CID 22180536

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-fluorophenyl)piperazin-1-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[4-(4-fluorophenyl)piperazin-1-yl]-2,2-dimethylpropanoic acid (CID 22687094) is 3-[4-(4-fluorophenyl)piperazin-1-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[4-(4-fluorophenyl)piperazin-1-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[4-(4-fluorophenyl)piperazin-1-yl]-2,2-dimethylpropanoic acid is CC(C)(CN1CCN(c2ccc(F)cc2)CC1)C(=O)O.
What is the InChIKey of 3-[4-(4-fluorophenyl)piperazin-1-yl]-2,2-dimethylpropanoic acid?
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-yl]-2,2-dimethylpropanoic acid?
3-[4-(4-fluorophenyl)piperazin-1-yl]-2,2-dimethylpropanoic acid has a molecular weight of 280.34 g/mol, XLogP of 2.06, 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-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 22687094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).