5-[(4-bromo-2-fluoroanilino)methyl]thiophene-2-carboxylic acid

C12H9BrFNO2S — CID 103232861

IUPAC5-[(4-bromo-2-fluoroanilino)methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CNc2ccc(Br)cc2F)s1
InChIInChI=1S/C12H9BrFNO2S/c13-7-1-3-10(9(14)5-7)15-6-8-2-4-11(18-8)12(16)17/h1-5,15H,6H2,(H,16,17)
InChIKeyOSOKZFRGDHALTE-UHFFFAOYSA-N
MW330.18 g/mol
LogP3.96
Rot. Bonds4

About 5-[(4-bromo-2-fluoroanilino)methyl]thiophene-2-carboxylic acid

5-[(4-bromo-2-fluoroanilino)methyl]thiophene-2-carboxylic acid (PubChem CID 103232861) has the molecular formula C12H9BrFNO2S and a molecular weight of 330.18 g/mol. Its IUPAC name is 5-[(4-bromo-2-fluoroanilino)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4-bromo-2-fluoroanilino)methyl]thiophene-2-carboxylic acid
PubChem CID103232861
Molecular FormulaC12H9BrFNO2S
Molecular Weight330.18 g/mol
Exact Mass328.95
IUPAC Name5-[(4-bromo-2-fluoroanilino)methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CNc2ccc(Br)cc2F)s1
InChIInChI=1S/C12H9BrFNO2S/c13-7-1-3-10(9(14)5-7)15-6-8-2-4-11(18-8)12(16)17/h1-5,15H,6H2,(H,16,17)
InChIKeyOSOKZFRGDHALTE-UHFFFAOYSA-N
XLogP3.96
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(5-bromo-2,4-difluoroanilino)methyl]thiophene-2-carboxylic acid
CID 103268902
5-[(2-bromo-5-chloroanilino)methyl]thiophene-2-carboxylic acid
CID 103259577
5-[(3-bromo-5-methylanilino)methyl]thiophene-2-carboxylic acid
CID 107584230
4-bromo-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-fluoroaniline
CID 102830284
5-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]thiophene-2-carboxylic acid
CID 103243138
5-[[2-(difluoromethylsulfanyl)anilino]methyl]thiophene-2-carboxylic acid
CID 103232605
N-(4-bromo-2-fluorophenyl)-2-oxoacetamide
CID 146561302
5-[(4-bromo-2-fluoroanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630591
4-[(5-bromothiophen-2-yl)methylamino]-2,3-difluorobenzoic acid
CID 79838569
5-[[1-(4-bromophenyl)ethylamino]methyl]thiophene-2-carboxylic acid
CID 103245719
1-N-(4-bromo-2-fluorophenyl)-2-methylpropane-1,2-diamine
CID 130588833
1-[2-(4-bromo-2-fluoroanilino)acetyl]imidazolidin-2-one
CID 17457429

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-2-fluoroanilino)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(4-bromo-2-fluoroanilino)methyl]thiophene-2-carboxylic acid (CID 103232861) is 5-[(4-bromo-2-fluoroanilino)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(4-bromo-2-fluoroanilino)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(4-bromo-2-fluoroanilino)methyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(CNc2ccc(Br)cc2F)s1.
What is the InChIKey of 5-[(4-bromo-2-fluoroanilino)methyl]thiophene-2-carboxylic acid?
The InChIKey is OSOKZFRGDHALTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFNO2S/c13-7-1-3-10(9(14)5-7)15-6-8-2-4-11(18-8)12(16)17/h1-5,15H,6H2,(H,16,17).
What are the key properties of 5-[(4-bromo-2-fluoroanilino)methyl]thiophene-2-carboxylic acid?
5-[(4-bromo-2-fluoroanilino)methyl]thiophene-2-carboxylic acid has a molecular weight of 330.18 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-2-fluoroanilino)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 103232861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).