3-fluoro-4-(4-methylpiperazin-4-ium-1-yl)benzoate

C12H15FN2O2 — CID 28604213

IUPAC3-fluoro-4-(4-methylpiperazin-4-ium-1-yl)benzoate
SMILESC[NH+]1CCN(c2ccc(C(=O)[O-])cc2F)CC1
InChIInChI=1S/C12H15FN2O2/c1-14-4-6-15(7-5-14)11-3-2-9(12(16)17)8-10(11)13/h2-3,8H,4-7H2,1H3,(H,16,17)
InChIKeyJYHQNVGKXHJWKL-UHFFFAOYSA-N
MW238.26 g/mol
LogP-1.48
Rot. Bonds2

About 3-fluoro-4-(4-methylpiperazin-4-ium-1-yl)benzoate

3-fluoro-4-(4-methylpiperazin-4-ium-1-yl)benzoate (PubChem CID 28604213) has the molecular formula C12H15FN2O2 and a molecular weight of 238.26 g/mol. Its IUPAC name is 3-fluoro-4-(4-methylpiperazin-4-ium-1-yl)benzoate.

Molecular Properties

Compound Name3-fluoro-4-(4-methylpiperazin-4-ium-1-yl)benzoate
PubChem CID28604213
Molecular FormulaC12H15FN2O2
Molecular Weight238.26 g/mol
Exact Mass238.11
IUPAC Name3-fluoro-4-(4-methylpiperazin-4-ium-1-yl)benzoate
SMILESC[NH+]1CCN(c2ccc(C(=O)[O-])cc2F)CC1
InChIInChI=1S/C12H15FN2O2/c1-14-4-6-15(7-5-14)11-3-2-9(12(16)17)8-10(11)13/h2-3,8H,4-7H2,1H3,(H,16,17)
InChIKeyJYHQNVGKXHJWKL-UHFFFAOYSA-N
XLogP-1.48
TPSA47.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 5-1.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-fluoro-4-(4-methylpiperazin-4-ium-1-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(4-methylpiperazin-4-ium-1-yl)benzoate?
The IUPAC name of 3-fluoro-4-(4-methylpiperazin-4-ium-1-yl)benzoate (CID 28604213) is 3-fluoro-4-(4-methylpiperazin-4-ium-1-yl)benzoate.
What is the SMILES notation for 3-fluoro-4-(4-methylpiperazin-4-ium-1-yl)benzoate?
The canonical SMILES for 3-fluoro-4-(4-methylpiperazin-4-ium-1-yl)benzoate is C[NH+]1CCN(c2ccc(C(=O)[O-])cc2F)CC1.
What is the InChIKey of 3-fluoro-4-(4-methylpiperazin-4-ium-1-yl)benzoate?
The InChIKey is JYHQNVGKXHJWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O2/c1-14-4-6-15(7-5-14)11-3-2-9(12(16)17)8-10(11)13/h2-3,8H,4-7H2,1H3,(H,16,17).
What are the key properties of 3-fluoro-4-(4-methylpiperazin-4-ium-1-yl)benzoate?
3-fluoro-4-(4-methylpiperazin-4-ium-1-yl)benzoate has a molecular weight of 238.26 g/mol, XLogP of -1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(4-methylpiperazin-4-ium-1-yl)benzoate is sourced from PubChem (CID 28604213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).