4-[[(5-bromothiophen-2-yl)methylamino]methyl]-2-fluorobenzoic acid

C13H11BrFNO2S — CID 106699777

IUPAC4-[[(5-bromothiophen-2-yl)methylamino]methyl]-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(CNCc2ccc(Br)s2)cc1F
InChIInChI=1S/C13H11BrFNO2S/c14-12-4-2-9(19-12)7-16-6-8-1-3-10(13(17)18)11(15)5-8/h1-5,16H,6-7H2,(H,17,18)
InChIKeyRDIHWBRTIXZQLW-UHFFFAOYSA-N
MW344.21 g/mol
LogP3.64
Rot. Bonds5

About 4-[[(5-bromothiophen-2-yl)methylamino]methyl]-2-fluorobenzoic acid

4-[[(5-bromothiophen-2-yl)methylamino]methyl]-2-fluorobenzoic acid (PubChem CID 106699777) has the molecular formula C13H11BrFNO2S and a molecular weight of 344.21 g/mol. Its IUPAC name is 4-[[(5-bromothiophen-2-yl)methylamino]methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[[(5-bromothiophen-2-yl)methylamino]methyl]-2-fluorobenzoic acid
PubChem CID106699777
Molecular FormulaC13H11BrFNO2S
Molecular Weight344.21 g/mol
Exact Mass342.97
IUPAC Name4-[[(5-bromothiophen-2-yl)methylamino]methyl]-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(CNCc2ccc(Br)s2)cc1F
InChIInChI=1S/C13H11BrFNO2S/c14-12-4-2-9(19-12)7-16-6-8-1-3-10(13(17)18)11(15)5-8/h1-5,16H,6-7H2,(H,17,18)
InChIKeyRDIHWBRTIXZQLW-UHFFFAOYSA-N
XLogP3.64
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-bromothiophen-2-yl)methyl]-1-(3,4-difluorophenyl)methanamine
CID 60744264
4-[[(4-bromothiophen-2-yl)methylamino]methyl]-2-fluorobenzoic acid
CID 106700156
N-[(5-bromothiophen-2-yl)methyl]-1-(3-fluorophenyl)methanamine
CID 43114066
2-fluoro-4-[[(3-fluorophenyl)methylamino]methyl]benzoic acid
CID 106699660
5-[(5-bromothiophen-2-yl)methylsulfamoyl]-2-fluorobenzoic acid
CID 60745473
1-(5-bromothiophen-2-yl)-N-[(5-bromothiophen-2-yl)methyl]methanamine
CID 61011766
2-fluoro-4-[(3,3,3-trifluoropropylamino)methyl]benzoic acid
CID 106700026
4-[[(5-bromothiophen-2-yl)methylamino]methyl]phenol
CID 60744040
4-[(5-bromothiophen-2-yl)methylamino]-2,3-difluorobenzoic acid
CID 79838569
1-(4-bromo-3-methylphenyl)-N-[(5-bromothiophen-2-yl)methyl]methanamine
CID 66472417
2-fluoro-4-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]benzoic acid
CID 106401821
2-fluoro-4-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]benzoic acid
CID 106700205

Frequently Asked Questions

What is the IUPAC name of 4-[[(5-bromothiophen-2-yl)methylamino]methyl]-2-fluorobenzoic acid?
The IUPAC name of 4-[[(5-bromothiophen-2-yl)methylamino]methyl]-2-fluorobenzoic acid (CID 106699777) is 4-[[(5-bromothiophen-2-yl)methylamino]methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[[(5-bromothiophen-2-yl)methylamino]methyl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[[(5-bromothiophen-2-yl)methylamino]methyl]-2-fluorobenzoic acid is O=C(O)c1ccc(CNCc2ccc(Br)s2)cc1F.
What is the InChIKey of 4-[[(5-bromothiophen-2-yl)methylamino]methyl]-2-fluorobenzoic acid?
The InChIKey is RDIHWBRTIXZQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFNO2S/c14-12-4-2-9(19-12)7-16-6-8-1-3-10(13(17)18)11(15)5-8/h1-5,16H,6-7H2,(H,17,18).
What are the key properties of 4-[[(5-bromothiophen-2-yl)methylamino]methyl]-2-fluorobenzoic acid?
4-[[(5-bromothiophen-2-yl)methylamino]methyl]-2-fluorobenzoic acid has a molecular weight of 344.21 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-bromothiophen-2-yl)methylamino]methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 106699777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).