3-[(4-ethylpiperazin-1-yl)methyl]-4-fluorobenzoic acid

C14H19FN2O2 — CID 63067187

IUPAC3-[(4-ethylpiperazin-1-yl)methyl]-4-fluorobenzoic acid
SMILESCCN1CCN(Cc2cc(C(=O)O)ccc2F)CC1
InChIInChI=1S/C14H19FN2O2/c1-2-16-5-7-17(8-6-16)10-12-9-11(14(18)19)3-4-13(12)15/h3-4,9H,2,5-8,10H2,1H3,(H,18,19)
InChIKeyTUJKLGVZTOUUFT-UHFFFAOYSA-N
MW266.32 g/mol
LogP1.66
Rot. Bonds4

About 3-[(4-ethylpiperazin-1-yl)methyl]-4-fluorobenzoic acid

3-[(4-ethylpiperazin-1-yl)methyl]-4-fluorobenzoic acid (PubChem CID 63067187) has the molecular formula C14H19FN2O2 and a molecular weight of 266.32 g/mol. Its IUPAC name is 3-[(4-ethylpiperazin-1-yl)methyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[(4-ethylpiperazin-1-yl)methyl]-4-fluorobenzoic acid
PubChem CID63067187
Molecular FormulaC14H19FN2O2
Molecular Weight266.32 g/mol
Exact Mass266.14
IUPAC Name3-[(4-ethylpiperazin-1-yl)methyl]-4-fluorobenzoic acid
SMILESCCN1CCN(Cc2cc(C(=O)O)ccc2F)CC1
InChIInChI=1S/C14H19FN2O2/c1-2-16-5-7-17(8-6-16)10-12-9-11(14(18)19)3-4-13(12)15/h3-4,9H,2,5-8,10H2,1H3,(H,18,19)
InChIKeyTUJKLGVZTOUUFT-UHFFFAOYSA-N
XLogP1.66
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-ethylpiperazin-1-yl)methyl]-3-fluorobenzoic acid
CID 63067186
3-[[4-(dimethylamino)piperidin-1-yl]methyl]-4-fluorobenzoic acid
CID 63068446
4-fluoro-3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 107452202
3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-4-fluorobenzoic acid
CID 107456407
4-(4-ethylpiperazin-1-yl)-3-fluorobenzoic acid
CID 28604489
2-[4-[(5-carbamoyl-2-fluorophenyl)methyl]piperazin-1-yl]acetic acid
CID 43521874
4-fluoro-3-[(3-hydroxypyrrolidin-1-yl)methyl]benzoic acid
CID 107452258
3-ethyl-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 23145848
4-fluoro-3-propylbenzoic acid
CID 11745258
4-fluoro-3-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid
CID 63531473
4-fluoro-3-[[3-(methylaminomethyl)piperidin-1-yl]methyl]benzoic acid
CID 107452216
4-fluoro-3-(piperazin-1-ylmethyl)benzamide
CID 24701378

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethylpiperazin-1-yl)methyl]-4-fluorobenzoic acid?
The IUPAC name of 3-[(4-ethylpiperazin-1-yl)methyl]-4-fluorobenzoic acid (CID 63067187) is 3-[(4-ethylpiperazin-1-yl)methyl]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[(4-ethylpiperazin-1-yl)methyl]-4-fluorobenzoic acid?
The canonical SMILES for 3-[(4-ethylpiperazin-1-yl)methyl]-4-fluorobenzoic acid is CCN1CCN(Cc2cc(C(=O)O)ccc2F)CC1.
What is the InChIKey of 3-[(4-ethylpiperazin-1-yl)methyl]-4-fluorobenzoic acid?
The InChIKey is TUJKLGVZTOUUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O2/c1-2-16-5-7-17(8-6-16)10-12-9-11(14(18)19)3-4-13(12)15/h3-4,9H,2,5-8,10H2,1H3,(H,18,19).
What are the key properties of 3-[(4-ethylpiperazin-1-yl)methyl]-4-fluorobenzoic acid?
3-[(4-ethylpiperazin-1-yl)methyl]-4-fluorobenzoic acid has a molecular weight of 266.32 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethylpiperazin-1-yl)methyl]-4-fluorobenzoic acid is sourced from PubChem (CID 63067187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).