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

C13H11BrFNO2S — CID 106700156

IUPAC4-[[(4-bromothiophen-2-yl)methylamino]methyl]-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(CNCc2cc(Br)cs2)cc1F
InChIInChI=1S/C13H11BrFNO2S/c14-9-4-10(19-7-9)6-16-5-8-1-2-11(13(17)18)12(15)3-8/h1-4,7,16H,5-6H2,(H,17,18)
InChIKeyXZLHRXRCNWCFDH-UHFFFAOYSA-N
MW344.21 g/mol
LogP3.64
Rot. Bonds5

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

4-[[(4-bromothiophen-2-yl)methylamino]methyl]-2-fluorobenzoic acid (PubChem CID 106700156) has the molecular formula C13H11BrFNO2S and a molecular weight of 344.21 g/mol. Its IUPAC name is 4-[[(4-bromothiophen-2-yl)methylamino]methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[[(4-bromothiophen-2-yl)methylamino]methyl]-2-fluorobenzoic acid
PubChem CID106700156
Molecular FormulaC13H11BrFNO2S
Molecular Weight344.21 g/mol
Exact Mass342.97
IUPAC Name4-[[(4-bromothiophen-2-yl)methylamino]methyl]-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(CNCc2cc(Br)cs2)cc1F
InChIInChI=1S/C13H11BrFNO2S/c14-9-4-10(19-7-9)6-16-5-8-1-2-11(13(17)18)12(15)3-8/h1-4,7,16H,5-6H2,(H,17,18)
InChIKeyXZLHRXRCNWCFDH-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

4-[(4-bromothiophen-2-yl)methylamino]-2-fluorobenzoic acid
CID 115485490
4-[[(5-bromothiophen-2-yl)methylamino]methyl]-2-fluorobenzoic acid
CID 106699777
4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-2-fluorobenzoic acid
CID 106699183
2-fluoro-4-[(3,3,3-trifluoropropylamino)methyl]benzoic acid
CID 106700026
5-[(4-bromothiophen-2-yl)methylamino]-2-fluorobenzoic acid
CID 43728012
N-[(4-bromothiophen-2-yl)methyl]-1-phenylmethanamine
CID 4792507
2-bromo-4-[[(4-bromothiophen-2-yl)methylamino]methyl]phenol
CID 60957070
2-fluoro-4-[[(3-fluorophenyl)methylamino]methyl]benzoic acid
CID 106699660
N-[(4-bromothiophen-2-yl)methyl]-1-(3,5-difluorophenyl)methanamine
CID 115579770
N-[(4-bromothiophen-2-yl)methyl]-1-(4-methylphenyl)methanamine
CID 28833347
2-fluoro-4-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]benzoic acid
CID 106401821
2-fluoro-4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]benzoic acid
CID 114187851

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-bromothiophen-2-yl)methylamino]methyl]-2-fluorobenzoic acid?
The IUPAC name of 4-[[(4-bromothiophen-2-yl)methylamino]methyl]-2-fluorobenzoic acid (CID 106700156) is 4-[[(4-bromothiophen-2-yl)methylamino]methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[[(4-bromothiophen-2-yl)methylamino]methyl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[[(4-bromothiophen-2-yl)methylamino]methyl]-2-fluorobenzoic acid is O=C(O)c1ccc(CNCc2cc(Br)cs2)cc1F.
What is the InChIKey of 4-[[(4-bromothiophen-2-yl)methylamino]methyl]-2-fluorobenzoic acid?
The InChIKey is XZLHRXRCNWCFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFNO2S/c14-9-4-10(19-7-9)6-16-5-8-1-2-11(13(17)18)12(15)3-8/h1-4,7,16H,5-6H2,(H,17,18).
What are the key properties of 4-[[(4-bromothiophen-2-yl)methylamino]methyl]-2-fluorobenzoic acid?
4-[[(4-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-[[(4-bromothiophen-2-yl)methylamino]methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 106700156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).