4-[(5-bromothiophen-2-yl)methylamino]-2,3-difluorobenzoic acid

C12H8BrF2NO2S — CID 79838569

IUPAC4-[(5-bromothiophen-2-yl)methylamino]-2,3-difluorobenzoic acid
SMILESO=C(O)c1ccc(NCc2ccc(Br)s2)c(F)c1F
InChIInChI=1S/C12H8BrF2NO2S/c13-9-4-1-6(19-9)5-16-8-3-2-7(12(17)18)10(14)11(8)15/h1-4,16H,5H2,(H,17,18)
InChIKeyHMFGUCLXTPOLPB-UHFFFAOYSA-N
MW348.17 g/mol
LogP4.10
Rot. Bonds4

About 4-[(5-bromothiophen-2-yl)methylamino]-2,3-difluorobenzoic acid

4-[(5-bromothiophen-2-yl)methylamino]-2,3-difluorobenzoic acid (PubChem CID 79838569) has the molecular formula C12H8BrF2NO2S and a molecular weight of 348.17 g/mol. Its IUPAC name is 4-[(5-bromothiophen-2-yl)methylamino]-2,3-difluorobenzoic acid.

Molecular Properties

Compound Name4-[(5-bromothiophen-2-yl)methylamino]-2,3-difluorobenzoic acid
PubChem CID79838569
Molecular FormulaC12H8BrF2NO2S
Molecular Weight348.17 g/mol
Exact Mass346.94
IUPAC Name4-[(5-bromothiophen-2-yl)methylamino]-2,3-difluorobenzoic acid
SMILESO=C(O)c1ccc(NCc2ccc(Br)s2)c(F)c1F
InChIInChI=1S/C12H8BrF2NO2S/c13-9-4-1-6(19-9)5-16-8-3-2-7(12(17)18)10(14)11(8)15/h1-4,16H,5H2,(H,17,18)
InChIKeyHMFGUCLXTPOLPB-UHFFFAOYSA-N
XLogP4.10
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.17
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(5-ethylthiophen-2-yl)methylamino]-2,3-difluorobenzoic acid
CID 106006335
4-[(5-bromothiophen-2-yl)methylamino]pyridine-3-carboxylic acid
CID 81244300
4-[[(5-bromothiophen-2-yl)methylamino]methyl]-2-fluorobenzoic acid
CID 106699777
2,3-difluoro-4-(1,2-oxazol-5-ylmethylamino)benzoic acid
CID 106419123
2,3-difluoro-4-(furan-2-ylmethylamino)benzoic acid
CID 79837782
4-[[4-(aminomethyl)phenyl]methylamino]-2,3-difluorobenzoic acid
CID 81093298
2-bromo-N-[(5-bromothiophen-2-yl)methyl]-4-fluoroaniline
CID 28938849
2,3-difluoro-4-[(3-fluorophenyl)methylamino]benzoic acid
CID 79837694
4-[(3-amino-3-oxopropyl)amino]-2,3-difluorobenzoic acid
CID 79837698
4-[(5-bromothiophen-2-yl)methylamino]-2-methylpyrimidine-5-carboxylic acid
CID 115148779
methyl 2-[(5-bromothiophen-2-yl)methylamino]-5-chlorobenzoate
CID 43678811
2,3-difluoro-4-[[2-methyl-3-(methylamino)propyl]amino]benzoic acid
CID 113282671

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromothiophen-2-yl)methylamino]-2,3-difluorobenzoic acid?
The IUPAC name of 4-[(5-bromothiophen-2-yl)methylamino]-2,3-difluorobenzoic acid (CID 79838569) is 4-[(5-bromothiophen-2-yl)methylamino]-2,3-difluorobenzoic acid.
What is the SMILES notation for 4-[(5-bromothiophen-2-yl)methylamino]-2,3-difluorobenzoic acid?
The canonical SMILES for 4-[(5-bromothiophen-2-yl)methylamino]-2,3-difluorobenzoic acid is O=C(O)c1ccc(NCc2ccc(Br)s2)c(F)c1F.
What is the InChIKey of 4-[(5-bromothiophen-2-yl)methylamino]-2,3-difluorobenzoic acid?
The InChIKey is HMFGUCLXTPOLPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrF2NO2S/c13-9-4-1-6(19-9)5-16-8-3-2-7(12(17)18)10(14)11(8)15/h1-4,16H,5H2,(H,17,18).
What are the key properties of 4-[(5-bromothiophen-2-yl)methylamino]-2,3-difluorobenzoic acid?
4-[(5-bromothiophen-2-yl)methylamino]-2,3-difluorobenzoic acid has a molecular weight of 348.17 g/mol, XLogP of 4.10, 4 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]-2,3-difluorobenzoic acid is sourced from PubChem (CID 79838569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).