2-bromo-4-(4-ethylpiperazin-1-yl)-3-fluorobenzoic acid

C13H16BrFN2O2 — CID 107540093

IUPAC2-bromo-4-(4-ethylpiperazin-1-yl)-3-fluorobenzoic acid
SMILESCCN1CCN(c2ccc(C(=O)O)c(Br)c2F)CC1
InChIInChI=1S/C13H16BrFN2O2/c1-2-16-5-7-17(8-6-16)10-4-3-9(13(18)19)11(14)12(10)15/h3-4H,2,5-8H2,1H3,(H,18,19)
InChIKeyMIKPGUKJJIZIJW-UHFFFAOYSA-N
MW331.19 g/mol
LogP2.43
Rot. Bonds3

About 2-bromo-4-(4-ethylpiperazin-1-yl)-3-fluorobenzoic acid

2-bromo-4-(4-ethylpiperazin-1-yl)-3-fluorobenzoic acid (PubChem CID 107540093) has the molecular formula C13H16BrFN2O2 and a molecular weight of 331.19 g/mol. Its IUPAC name is 2-bromo-4-(4-ethylpiperazin-1-yl)-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-bromo-4-(4-ethylpiperazin-1-yl)-3-fluorobenzoic acid
PubChem CID107540093
Molecular FormulaC13H16BrFN2O2
Molecular Weight331.19 g/mol
Exact Mass330.04
IUPAC Name2-bromo-4-(4-ethylpiperazin-1-yl)-3-fluorobenzoic acid
SMILESCCN1CCN(c2ccc(C(=O)O)c(Br)c2F)CC1
InChIInChI=1S/C13H16BrFN2O2/c1-2-16-5-7-17(8-6-16)10-4-3-9(13(18)19)11(14)12(10)15/h3-4H,2,5-8H2,1H3,(H,18,19)
InChIKeyMIKPGUKJJIZIJW-UHFFFAOYSA-N
XLogP2.43
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.19
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(4-ethylpiperazin-1-yl)-3-fluorobenzoic acid?
The IUPAC name of 2-bromo-4-(4-ethylpiperazin-1-yl)-3-fluorobenzoic acid (CID 107540093) is 2-bromo-4-(4-ethylpiperazin-1-yl)-3-fluorobenzoic acid.
What is the SMILES notation for 2-bromo-4-(4-ethylpiperazin-1-yl)-3-fluorobenzoic acid?
The canonical SMILES for 2-bromo-4-(4-ethylpiperazin-1-yl)-3-fluorobenzoic acid is CCN1CCN(c2ccc(C(=O)O)c(Br)c2F)CC1.
What is the InChIKey of 2-bromo-4-(4-ethylpiperazin-1-yl)-3-fluorobenzoic acid?
The InChIKey is MIKPGUKJJIZIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN2O2/c1-2-16-5-7-17(8-6-16)10-4-3-9(13(18)19)11(14)12(10)15/h3-4H,2,5-8H2,1H3,(H,18,19).
What are the key properties of 2-bromo-4-(4-ethylpiperazin-1-yl)-3-fluorobenzoic acid?
2-bromo-4-(4-ethylpiperazin-1-yl)-3-fluorobenzoic acid has a molecular weight of 331.19 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(4-ethylpiperazin-1-yl)-3-fluorobenzoic acid is sourced from PubChem (CID 107540093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).