2-bromo-3-fluoro-4-[(2-methyl-1-thiophen-2-ylpropyl)amino]benzoic acid

C15H15BrFNO2S — CID 107540046

IUPAC2-bromo-3-fluoro-4-[(2-methyl-1-thiophen-2-ylpropyl)amino]benzoic acid
SMILESCC(C)C(Nc1ccc(C(=O)O)c(Br)c1F)c1cccs1
InChIInChI=1S/C15H15BrFNO2S/c1-8(2)14(11-4-3-7-21-11)18-10-6-5-9(15(19)20)12(16)13(10)17/h3-8,14,18H,1-2H3,(H,19,20)
InChIKeyNZIUPDKERMRXND-UHFFFAOYSA-N
MW372.26 g/mol
LogP5.16
Rot. Bonds5

About 2-bromo-3-fluoro-4-[(2-methyl-1-thiophen-2-ylpropyl)amino]benzoic acid

2-bromo-3-fluoro-4-[(2-methyl-1-thiophen-2-ylpropyl)amino]benzoic acid (PubChem CID 107540046) has the molecular formula C15H15BrFNO2S and a molecular weight of 372.26 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-[(2-methyl-1-thiophen-2-ylpropyl)amino]benzoic acid.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-[(2-methyl-1-thiophen-2-ylpropyl)amino]benzoic acid
PubChem CID107540046
Molecular FormulaC15H15BrFNO2S
Molecular Weight372.26 g/mol
Exact Mass371.00
IUPAC Name2-bromo-3-fluoro-4-[(2-methyl-1-thiophen-2-ylpropyl)amino]benzoic acid
SMILESCC(C)C(Nc1ccc(C(=O)O)c(Br)c1F)c1cccs1
InChIInChI=1S/C15H15BrFNO2S/c1-8(2)14(11-4-3-7-21-11)18-10-6-5-9(15(19)20)12(16)13(10)17/h3-8,14,18H,1-2H3,(H,19,20)
InChIKeyNZIUPDKERMRXND-UHFFFAOYSA-N
XLogP5.16
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.26
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-3-fluorobenzoic acid
CID 107540043
2-bromo-3-fluoro-4-(pent-4-yn-2-ylamino)benzoic acid
CID 107540488
2-bromo-3-fluoro-4-(1-thiophen-2-ylpropylamino)benzenecarbothioamide
CID 107534858
2-bromo-4-(1-ethylsulfanylpropan-2-ylamino)-3-fluorobenzoic acid
CID 107540507
2-bromo-3-fluoro-4-[4-(furan-2-yl)butan-2-ylamino]benzoic acid
CID 107540073
2,3-difluoro-4-[(2-methyl-1-thiophen-2-ylpropyl)amino]benzonitrile
CID 107933549
2-bromo-3-fluoro-4-[1-(5-methylfuran-2-yl)ethylamino]benzoic acid
CID 107540006
2-bromo-N-(2-methyl-1-thiophen-2-ylpropyl)aniline
CID 43762617
2-bromo-3-fluoro-4-(propylamino)benzoic acid
CID 107539907
5-[(2-methyl-1-thiophen-2-ylpropyl)amino]furan-2-carboxylic acid
CID 62205503
N-(2-methyl-1-thiophen-2-ylpropyl)hydroxylamine
CID 82685515
2-bromo-3-fluoro-4-(2-methylsulfonylethylamino)benzoic acid
CID 107539900

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-[(2-methyl-1-thiophen-2-ylpropyl)amino]benzoic acid?
The IUPAC name of 2-bromo-3-fluoro-4-[(2-methyl-1-thiophen-2-ylpropyl)amino]benzoic acid (CID 107540046) is 2-bromo-3-fluoro-4-[(2-methyl-1-thiophen-2-ylpropyl)amino]benzoic acid.
What is the SMILES notation for 2-bromo-3-fluoro-4-[(2-methyl-1-thiophen-2-ylpropyl)amino]benzoic acid?
The canonical SMILES for 2-bromo-3-fluoro-4-[(2-methyl-1-thiophen-2-ylpropyl)amino]benzoic acid is CC(C)C(Nc1ccc(C(=O)O)c(Br)c1F)c1cccs1.
What is the InChIKey of 2-bromo-3-fluoro-4-[(2-methyl-1-thiophen-2-ylpropyl)amino]benzoic acid?
The InChIKey is NZIUPDKERMRXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrFNO2S/c1-8(2)14(11-4-3-7-21-11)18-10-6-5-9(15(19)20)12(16)13(10)17/h3-8,14,18H,1-2H3,(H,19,20).
What are the key properties of 2-bromo-3-fluoro-4-[(2-methyl-1-thiophen-2-ylpropyl)amino]benzoic acid?
2-bromo-3-fluoro-4-[(2-methyl-1-thiophen-2-ylpropyl)amino]benzoic acid has a molecular weight of 372.26 g/mol, XLogP of 5.16, 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-methyl-1-thiophen-2-ylpropyl)amino]benzoic acid is sourced from PubChem (CID 107540046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).