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

C14H19FN2O2 — CID 63067186

IUPAC4-[(4-ethylpiperazin-1-yl)methyl]-3-fluorobenzoic acid
SMILESCCN1CCN(Cc2ccc(C(=O)O)cc2F)CC1
InChIInChI=1S/C14H19FN2O2/c1-2-16-5-7-17(8-6-16)10-12-4-3-11(14(18)19)9-13(12)15/h3-4,9H,2,5-8,10H2,1H3,(H,18,19)
InChIKeyVBBJICWXFKVWQA-UHFFFAOYSA-N
MW266.32 g/mol
LogP1.66
Rot. Bonds4

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

4-[(4-ethylpiperazin-1-yl)methyl]-3-fluorobenzoic acid (PubChem CID 63067186) has the molecular formula C14H19FN2O2 and a molecular weight of 266.32 g/mol. Its IUPAC name is 4-[(4-ethylpiperazin-1-yl)methyl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(4-ethylpiperazin-1-yl)methyl]-3-fluorobenzoic acid
PubChem CID63067186
Molecular FormulaC14H19FN2O2
Molecular Weight266.32 g/mol
Exact Mass266.14
IUPAC Name4-[(4-ethylpiperazin-1-yl)methyl]-3-fluorobenzoic acid
SMILESCCN1CCN(Cc2ccc(C(=O)O)cc2F)CC1
InChIInChI=1S/C14H19FN2O2/c1-2-16-5-7-17(8-6-16)10-12-4-3-11(14(18)19)9-13(12)15/h3-4,9H,2,5-8,10H2,1H3,(H,18,19)
InChIKeyVBBJICWXFKVWQA-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

3-[(4-ethylpiperazin-1-yl)methyl]-4-fluorobenzoic acid
CID 63067187
4-[(4-ethylpiperazin-1-yl)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 24705768
4-[(3,4-dimethylpiperazin-1-yl)methyl]-3-fluorobenzoic acid
CID 63619867
4-(4-ethylpiperazin-1-yl)-3-fluorobenzoic acid
CID 28604489
4-[[N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-[(4-ethylpiperazin-1-yl)methyl]anilino]methyl]-3-fluorobenzoic acid
CID 151303799
3-fluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzoic acid
CID 66372220
1-ethyl-4-[(2-fluoro-4-propan-2-ylphenyl)methyl]piperazine
CID 145147205
3-ethyl-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 23145848
4-[(4-ethylpiperazine-1-carbonyl)amino]-3-fluorobenzoic acid
CID 63190369
4-[(dimethylamino)methyl]-3-fluorobenzoic acid
CID 63068051
3-fluoro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid
CID 63531304
2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetic acid
CID 159866022

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethylpiperazin-1-yl)methyl]-3-fluorobenzoic acid?
The IUPAC name of 4-[(4-ethylpiperazin-1-yl)methyl]-3-fluorobenzoic acid (CID 63067186) is 4-[(4-ethylpiperazin-1-yl)methyl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[(4-ethylpiperazin-1-yl)methyl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[(4-ethylpiperazin-1-yl)methyl]-3-fluorobenzoic acid is CCN1CCN(Cc2ccc(C(=O)O)cc2F)CC1.
What is the InChIKey of 4-[(4-ethylpiperazin-1-yl)methyl]-3-fluorobenzoic acid?
The InChIKey is VBBJICWXFKVWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O2/c1-2-16-5-7-17(8-6-16)10-12-4-3-11(14(18)19)9-13(12)15/h3-4,9H,2,5-8,10H2,1H3,(H,18,19).
What are the key properties of 4-[(4-ethylpiperazin-1-yl)methyl]-3-fluorobenzoic acid?
4-[(4-ethylpiperazin-1-yl)methyl]-3-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 4-[(4-ethylpiperazin-1-yl)methyl]-3-fluorobenzoic acid is sourced from PubChem (CID 63067186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).