2-bromo-4-(3-ethyl-4-methylpiperazin-1-yl)-3-fluorobenzoic acid

C14H18BrFN2O2 — CID 107540296

IUPAC2-bromo-4-(3-ethyl-4-methylpiperazin-1-yl)-3-fluorobenzoic acid
SMILESCCC1CN(c2ccc(C(=O)O)c(Br)c2F)CCN1C
InChIInChI=1S/C14H18BrFN2O2/c1-3-9-8-18(7-6-17(9)2)11-5-4-10(14(19)20)12(15)13(11)16/h4-5,9H,3,6-8H2,1-2H3,(H,19,20)
InChIKeyYSAYNHIJOSQMQM-UHFFFAOYSA-N
MW345.21 g/mol
LogP2.82
Rot. Bonds3

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

2-bromo-4-(3-ethyl-4-methylpiperazin-1-yl)-3-fluorobenzoic acid (PubChem CID 107540296) has the molecular formula C14H18BrFN2O2 and a molecular weight of 345.21 g/mol. Its IUPAC name is 2-bromo-4-(3-ethyl-4-methylpiperazin-1-yl)-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-bromo-4-(3-ethyl-4-methylpiperazin-1-yl)-3-fluorobenzoic acid
PubChem CID107540296
Molecular FormulaC14H18BrFN2O2
Molecular Weight345.21 g/mol
Exact Mass344.05
IUPAC Name2-bromo-4-(3-ethyl-4-methylpiperazin-1-yl)-3-fluorobenzoic acid
SMILESCCC1CN(c2ccc(C(=O)O)c(Br)c2F)CCN1C
InChIInChI=1S/C14H18BrFN2O2/c1-3-9-8-18(7-6-17(9)2)11-5-4-10(14(19)20)12(15)13(11)16/h4-5,9H,3,6-8H2,1-2H3,(H,19,20)
InChIKeyYSAYNHIJOSQMQM-UHFFFAOYSA-N
XLogP2.82
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.21
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(3-ethyl-4-methylpiperazin-1-yl)-3-fluorobenzoic acid?
The IUPAC name of 2-bromo-4-(3-ethyl-4-methylpiperazin-1-yl)-3-fluorobenzoic acid (CID 107540296) is 2-bromo-4-(3-ethyl-4-methylpiperazin-1-yl)-3-fluorobenzoic acid.
What is the SMILES notation for 2-bromo-4-(3-ethyl-4-methylpiperazin-1-yl)-3-fluorobenzoic acid?
The canonical SMILES for 2-bromo-4-(3-ethyl-4-methylpiperazin-1-yl)-3-fluorobenzoic acid is CCC1CN(c2ccc(C(=O)O)c(Br)c2F)CCN1C.
What is the InChIKey of 2-bromo-4-(3-ethyl-4-methylpiperazin-1-yl)-3-fluorobenzoic acid?
The InChIKey is YSAYNHIJOSQMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrFN2O2/c1-3-9-8-18(7-6-17(9)2)11-5-4-10(14(19)20)12(15)13(11)16/h4-5,9H,3,6-8H2,1-2H3,(H,19,20).
What are the key properties of 2-bromo-4-(3-ethyl-4-methylpiperazin-1-yl)-3-fluorobenzoic acid?
2-bromo-4-(3-ethyl-4-methylpiperazin-1-yl)-3-fluorobenzoic acid has a molecular weight of 345.21 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(3-ethyl-4-methylpiperazin-1-yl)-3-fluorobenzoic acid is sourced from PubChem (CID 107540296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).