2-bromo-3-fluoro-4-(1-thiophen-3-ylethylamino)benzoic acid

C13H11BrFNO2S — CID 107540257

IUPAC2-bromo-3-fluoro-4-(1-thiophen-3-ylethylamino)benzoic acid
SMILESCC(Nc1ccc(C(=O)O)c(Br)c1F)c1ccsc1
InChIInChI=1S/C13H11BrFNO2S/c1-7(8-4-5-19-6-8)16-10-3-2-9(13(17)18)11(14)12(10)15/h2-7,16H,1H3,(H,17,18)
InChIKeyZJXVXRSPMCWNEO-UHFFFAOYSA-N
MW344.21 g/mol
LogP4.52
Rot. Bonds4

About 2-bromo-3-fluoro-4-(1-thiophen-3-ylethylamino)benzoic acid

2-bromo-3-fluoro-4-(1-thiophen-3-ylethylamino)benzoic acid (PubChem CID 107540257) has the molecular formula C13H11BrFNO2S and a molecular weight of 344.21 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-(1-thiophen-3-ylethylamino)benzoic acid.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-(1-thiophen-3-ylethylamino)benzoic acid
PubChem CID107540257
Molecular FormulaC13H11BrFNO2S
Molecular Weight344.21 g/mol
Exact Mass342.97
IUPAC Name2-bromo-3-fluoro-4-(1-thiophen-3-ylethylamino)benzoic acid
SMILESCC(Nc1ccc(C(=O)O)c(Br)c1F)c1ccsc1
InChIInChI=1S/C13H11BrFNO2S/c1-7(8-4-5-19-6-8)16-10-3-2-9(13(17)18)11(14)12(10)15/h2-7,16H,1H3,(H,17,18)
InChIKeyZJXVXRSPMCWNEO-UHFFFAOYSA-N
XLogP4.52
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-3-fluoro-4-(1-thiophen-3-ylpropan-2-ylamino)benzoic acid
CID 107540068
2-bromo-3-fluoro-4-[1-(5-methylfuran-2-yl)ethylamino]benzoic acid
CID 107540006
2-bromo-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-3-fluorobenzoic acid
CID 107540043
2-bromo-3-fluoro-4-(2-methylpropylamino)benzoic acid
CID 107539913
2-fluoro-3-methyl-N-(1-thiophen-3-ylethyl)aniline
CID 115923359
2-bromo-3-fluoro-4-[(2-methyl-1-thiophen-2-ylpropyl)amino]benzoic acid
CID 107540046
3-fluoro-2-(1-thiophen-3-ylethylamino)pyridine-4-carboxylic acid
CID 105382273
5-nitro-2-(1-thiophen-3-ylethylamino)benzoic acid
CID 62844063
2-bromo-3-fluoro-4-(pent-4-yn-2-ylamino)benzoic acid
CID 107540488
methyl 5-fluoro-2-(1-thiophen-3-ylethylamino)benzoate
CID 62090334
2,3-difluoro-N-(1-thiophen-3-ylethyl)aniline
CID 62089841
3-chloro-4-(1-thiophen-3-ylethylamino)benzoic acid
CID 63087825

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-(1-thiophen-3-ylethylamino)benzoic acid?
The IUPAC name of 2-bromo-3-fluoro-4-(1-thiophen-3-ylethylamino)benzoic acid (CID 107540257) is 2-bromo-3-fluoro-4-(1-thiophen-3-ylethylamino)benzoic acid.
What is the SMILES notation for 2-bromo-3-fluoro-4-(1-thiophen-3-ylethylamino)benzoic acid?
The canonical SMILES for 2-bromo-3-fluoro-4-(1-thiophen-3-ylethylamino)benzoic acid is CC(Nc1ccc(C(=O)O)c(Br)c1F)c1ccsc1.
What is the InChIKey of 2-bromo-3-fluoro-4-(1-thiophen-3-ylethylamino)benzoic acid?
The InChIKey is ZJXVXRSPMCWNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFNO2S/c1-7(8-4-5-19-6-8)16-10-3-2-9(13(17)18)11(14)12(10)15/h2-7,16H,1H3,(H,17,18).
What are the key properties of 2-bromo-3-fluoro-4-(1-thiophen-3-ylethylamino)benzoic acid?
2-bromo-3-fluoro-4-(1-thiophen-3-ylethylamino)benzoic acid has a molecular weight of 344.21 g/mol, XLogP of 4.52, 4 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-(1-thiophen-3-ylethylamino)benzoic acid is sourced from PubChem (CID 107540257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).