2-bromo-4-[(1,4-dimethylpiperazin-2-yl)methylamino]-3-fluorobenzoic acid

C14H19BrFN3O2 — CID 107540316

IUPAC2-bromo-4-[(1,4-dimethylpiperazin-2-yl)methylamino]-3-fluorobenzoic acid
SMILESCN1CCN(C)C(CNc2ccc(C(=O)O)c(Br)c2F)C1
InChIInChI=1S/C14H19BrFN3O2/c1-18-5-6-19(2)9(8-18)7-17-11-4-3-10(14(20)21)12(15)13(11)16/h3-4,9,17H,5-8H2,1-2H3,(H,20,21)
InChIKeyYIIBYSYNCPNWTO-UHFFFAOYSA-N
MW360.23 g/mol
LogP1.94
Rot. Bonds4

About 2-bromo-4-[(1,4-dimethylpiperazin-2-yl)methylamino]-3-fluorobenzoic acid

2-bromo-4-[(1,4-dimethylpiperazin-2-yl)methylamino]-3-fluorobenzoic acid (PubChem CID 107540316) has the molecular formula C14H19BrFN3O2 and a molecular weight of 360.23 g/mol. Its IUPAC name is 2-bromo-4-[(1,4-dimethylpiperazin-2-yl)methylamino]-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-bromo-4-[(1,4-dimethylpiperazin-2-yl)methylamino]-3-fluorobenzoic acid
PubChem CID107540316
Molecular FormulaC14H19BrFN3O2
Molecular Weight360.23 g/mol
Exact Mass359.06
IUPAC Name2-bromo-4-[(1,4-dimethylpiperazin-2-yl)methylamino]-3-fluorobenzoic acid
SMILESCN1CCN(C)C(CNc2ccc(C(=O)O)c(Br)c2F)C1
InChIInChI=1S/C14H19BrFN3O2/c1-18-5-6-19(2)9(8-18)7-17-11-4-3-10(14(20)21)12(15)13(11)16/h3-4,9,17H,5-8H2,1-2H3,(H,20,21)
InChIKeyYIIBYSYNCPNWTO-UHFFFAOYSA-N
XLogP1.94
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.23
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-3-fluoro-4-[(1-methylpyrrolidin-3-yl)methylamino]benzoic acid
CID 107539976
2-[(1,4-dimethylpiperazin-2-yl)methylamino]-5-fluorobenzoic acid
CID 63898073
2-bromo-4-[(4-ethylcyclohexyl)methylamino]-3-fluorobenzoic acid
CID 107539901
2-bromo-3-fluoro-4-[(1-methylpiperidin-2-yl)methylamino]benzenecarbothioamide
CID 107534968
2-bromo-3-fluoro-4-(2-methylpropylamino)benzoic acid
CID 107539913
2-bromo-1-N-[(1,4-dimethylpiperazin-2-yl)methyl]benzene-1,4-diamine
CID 63897227
2-bromo-3-fluoro-4-(propylamino)benzoic acid
CID 107539907
2-bromo-4-(3-ethyl-4-methylpiperazin-1-yl)-3-fluorobenzoic acid
CID 107540296
4-bromo-N-[(1,4-dimethylpiperazin-2-yl)methyl]-2-nitroaniline
CID 63898789
2-bromo-3-fluoro-4-(2-methylsulfonylethylamino)benzoic acid
CID 107539900
2-bromo-3-fluoro-4-(2-morpholin-4-ylethylamino)benzoic acid
CID 107539944
2-bromo-3-fluoro-4-(2-pyrrolidin-1-ylpropylamino)benzoic acid
CID 107540424

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(1,4-dimethylpiperazin-2-yl)methylamino]-3-fluorobenzoic acid?
The IUPAC name of 2-bromo-4-[(1,4-dimethylpiperazin-2-yl)methylamino]-3-fluorobenzoic acid (CID 107540316) is 2-bromo-4-[(1,4-dimethylpiperazin-2-yl)methylamino]-3-fluorobenzoic acid.
What is the SMILES notation for 2-bromo-4-[(1,4-dimethylpiperazin-2-yl)methylamino]-3-fluorobenzoic acid?
The canonical SMILES for 2-bromo-4-[(1,4-dimethylpiperazin-2-yl)methylamino]-3-fluorobenzoic acid is CN1CCN(C)C(CNc2ccc(C(=O)O)c(Br)c2F)C1.
What is the InChIKey of 2-bromo-4-[(1,4-dimethylpiperazin-2-yl)methylamino]-3-fluorobenzoic acid?
The InChIKey is YIIBYSYNCPNWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrFN3O2/c1-18-5-6-19(2)9(8-18)7-17-11-4-3-10(14(20)21)12(15)13(11)16/h3-4,9,17H,5-8H2,1-2H3,(H,20,21).
What are the key properties of 2-bromo-4-[(1,4-dimethylpiperazin-2-yl)methylamino]-3-fluorobenzoic acid?
2-bromo-4-[(1,4-dimethylpiperazin-2-yl)methylamino]-3-fluorobenzoic acid has a molecular weight of 360.23 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(1,4-dimethylpiperazin-2-yl)methylamino]-3-fluorobenzoic acid is sourced from PubChem (CID 107540316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).