2-bromo-4-(1-ethylsulfanylpropan-2-ylamino)-3-fluorobenzoic acid

C12H15BrFNO2S — CID 107540507

IUPAC2-bromo-4-(1-ethylsulfanylpropan-2-ylamino)-3-fluorobenzoic acid
SMILESCCSCC(C)Nc1ccc(C(=O)O)c(Br)c1F
InChIInChI=1S/C12H15BrFNO2S/c1-3-18-6-7(2)15-9-5-4-8(12(16)17)10(13)11(9)14/h4-5,7,15H,3,6H2,1-2H3,(H,16,17)
InChIKeyMCXFVULUJGJECL-UHFFFAOYSA-N
MW336.23 g/mol
LogP3.84
Rot. Bonds6

About 2-bromo-4-(1-ethylsulfanylpropan-2-ylamino)-3-fluorobenzoic acid

2-bromo-4-(1-ethylsulfanylpropan-2-ylamino)-3-fluorobenzoic acid (PubChem CID 107540507) has the molecular formula C12H15BrFNO2S and a molecular weight of 336.23 g/mol. Its IUPAC name is 2-bromo-4-(1-ethylsulfanylpropan-2-ylamino)-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-bromo-4-(1-ethylsulfanylpropan-2-ylamino)-3-fluorobenzoic acid
PubChem CID107540507
Molecular FormulaC12H15BrFNO2S
Molecular Weight336.23 g/mol
Exact Mass335.00
IUPAC Name2-bromo-4-(1-ethylsulfanylpropan-2-ylamino)-3-fluorobenzoic acid
SMILESCCSCC(C)Nc1ccc(C(=O)O)c(Br)c1F
InChIInChI=1S/C12H15BrFNO2S/c1-3-18-6-7(2)15-9-5-4-8(12(16)17)10(13)11(9)14/h4-5,7,15H,3,6H2,1-2H3,(H,16,17)
InChIKeyMCXFVULUJGJECL-UHFFFAOYSA-N
XLogP3.84
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1-ethylsulfanylpropan-2-ylamino)-2,3-difluorobenzoic acid
CID 113499160
2-bromo-3-fluoro-4-(pent-4-yn-2-ylamino)benzoic acid
CID 107540488
2-(1-ethylsulfanylpropan-2-ylamino)-4-methoxybenzoic acid
CID 113499352
5-amino-4-(1-ethylsulfanylpropan-2-ylamino)-2-fluorobenzoic acid
CID 113498932
2-bromo-3-fluoro-4-(1-thiophen-3-ylpropan-2-ylamino)benzoic acid
CID 107540068
2-bromo-3-fluoro-4-(2-methylpropylamino)benzoic acid
CID 107539913
3-bromo-N-(1-ethylsulfanylpropan-2-yl)-2-fluorobenzamide
CID 106547482
2-bromo-3-fluoro-4-[4-(furan-2-yl)butan-2-ylamino]benzoic acid
CID 107540073
2-bromo-3-fluoro-4-[1-(5-methylfuran-2-yl)ethylamino]benzoic acid
CID 107540006
2-bromo-3-fluoro-4-(propylamino)benzoic acid
CID 107539907
2-bromo-3-fluoro-4-[(2-methyl-1-thiophen-2-ylpropyl)amino]benzoic acid
CID 107540046
2-bromo-3-fluoro-4-(1-thiophen-3-ylethylamino)benzoic acid
CID 107540257

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(1-ethylsulfanylpropan-2-ylamino)-3-fluorobenzoic acid?
The IUPAC name of 2-bromo-4-(1-ethylsulfanylpropan-2-ylamino)-3-fluorobenzoic acid (CID 107540507) is 2-bromo-4-(1-ethylsulfanylpropan-2-ylamino)-3-fluorobenzoic acid.
What is the SMILES notation for 2-bromo-4-(1-ethylsulfanylpropan-2-ylamino)-3-fluorobenzoic acid?
The canonical SMILES for 2-bromo-4-(1-ethylsulfanylpropan-2-ylamino)-3-fluorobenzoic acid is CCSCC(C)Nc1ccc(C(=O)O)c(Br)c1F.
What is the InChIKey of 2-bromo-4-(1-ethylsulfanylpropan-2-ylamino)-3-fluorobenzoic acid?
The InChIKey is MCXFVULUJGJECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO2S/c1-3-18-6-7(2)15-9-5-4-8(12(16)17)10(13)11(9)14/h4-5,7,15H,3,6H2,1-2H3,(H,16,17).
What are the key properties of 2-bromo-4-(1-ethylsulfanylpropan-2-ylamino)-3-fluorobenzoic acid?
2-bromo-4-(1-ethylsulfanylpropan-2-ylamino)-3-fluorobenzoic acid has a molecular weight of 336.23 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(1-ethylsulfanylpropan-2-ylamino)-3-fluorobenzoic acid is sourced from PubChem (CID 107540507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).