2-bromo-3-fluoro-4-(2-pyrrolidin-1-ylpropylamino)benzoic acid

C14H18BrFN2O2 — CID 107540424

IUPAC2-bromo-3-fluoro-4-(2-pyrrolidin-1-ylpropylamino)benzoic acid
SMILESCC(CNc1ccc(C(=O)O)c(Br)c1F)N1CCCC1
InChIInChI=1S/C14H18BrFN2O2/c1-9(18-6-2-3-7-18)8-17-11-5-4-10(14(19)20)12(15)13(11)16/h4-5,9,17H,2-3,6-8H2,1H3,(H,19,20)
InChIKeyZKJCZSJZWPPGFV-UHFFFAOYSA-N
MW345.21 g/mol
LogP3.18
Rot. Bonds5

About 2-bromo-3-fluoro-4-(2-pyrrolidin-1-ylpropylamino)benzoic acid

2-bromo-3-fluoro-4-(2-pyrrolidin-1-ylpropylamino)benzoic acid (PubChem CID 107540424) has the molecular formula C14H18BrFN2O2 and a molecular weight of 345.21 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-(2-pyrrolidin-1-ylpropylamino)benzoic acid.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-(2-pyrrolidin-1-ylpropylamino)benzoic acid
PubChem CID107540424
Molecular FormulaC14H18BrFN2O2
Molecular Weight345.21 g/mol
Exact Mass344.05
IUPAC Name2-bromo-3-fluoro-4-(2-pyrrolidin-1-ylpropylamino)benzoic acid
SMILESCC(CNc1ccc(C(=O)O)c(Br)c1F)N1CCCC1
InChIInChI=1S/C14H18BrFN2O2/c1-9(18-6-2-3-7-18)8-17-11-5-4-10(14(19)20)12(15)13(11)16/h4-5,9,17H,2-3,6-8H2,1H3,(H,19,20)
InChIKeyZKJCZSJZWPPGFV-UHFFFAOYSA-N
XLogP3.18
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.21
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-3-fluoro-4-(2-methylpropylamino)benzoic acid
CID 107539913
2,3-difluoro-4-(2-pyrrolidin-1-ylpropylamino)benzenecarbothioamide
CID 107935151
4-methyl-2-(2-piperidin-1-ylpropylamino)benzoic acid
CID 62710645
4-methoxy-2-(2-piperidin-1-ylpropylamino)benzoic acid
CID 81300803
2-bromo-3-fluoro-4-(propylamino)benzoic acid
CID 107539907
2-fluoro-6-(2-piperidin-1-ylpropylamino)benzoic acid
CID 79522274
2,3-difluoro-N-(2-pyrrolidin-1-ylpropyl)benzamide
CID 78918066
2-bromo-3-fluoro-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoic acid
CID 107540461
2-bromo-3-fluoro-4-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]benzenecarbothioamide
CID 107535077
2-fluoro-3-methyl-N-(2-piperidin-1-ylpropyl)benzamide
CID 80718351
2-bromo-4-(cyclopropylamino)-3-fluorobenzoic acid
CID 107539912
2-bromo-3-fluoro-4-(pent-4-yn-2-ylamino)benzoic acid
CID 107540488

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-(2-pyrrolidin-1-ylpropylamino)benzoic acid?
The IUPAC name of 2-bromo-3-fluoro-4-(2-pyrrolidin-1-ylpropylamino)benzoic acid (CID 107540424) is 2-bromo-3-fluoro-4-(2-pyrrolidin-1-ylpropylamino)benzoic acid.
What is the SMILES notation for 2-bromo-3-fluoro-4-(2-pyrrolidin-1-ylpropylamino)benzoic acid?
The canonical SMILES for 2-bromo-3-fluoro-4-(2-pyrrolidin-1-ylpropylamino)benzoic acid is CC(CNc1ccc(C(=O)O)c(Br)c1F)N1CCCC1.
What is the InChIKey of 2-bromo-3-fluoro-4-(2-pyrrolidin-1-ylpropylamino)benzoic acid?
The InChIKey is ZKJCZSJZWPPGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrFN2O2/c1-9(18-6-2-3-7-18)8-17-11-5-4-10(14(19)20)12(15)13(11)16/h4-5,9,17H,2-3,6-8H2,1H3,(H,19,20).
What are the key properties of 2-bromo-3-fluoro-4-(2-pyrrolidin-1-ylpropylamino)benzoic acid?
2-bromo-3-fluoro-4-(2-pyrrolidin-1-ylpropylamino)benzoic acid has a molecular weight of 345.21 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-(2-pyrrolidin-1-ylpropylamino)benzoic acid is sourced from PubChem (CID 107540424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).