4-fluoro-3-[(thiophen-3-ylamino)methyl]benzoic acid

C12H10FNO2S — CID 107453046

IUPAC4-fluoro-3-[(thiophen-3-ylamino)methyl]benzoic acid
SMILESO=C(O)c1ccc(F)c(CNc2ccsc2)c1
InChIInChI=1S/C12H10FNO2S/c13-11-2-1-8(12(15)16)5-9(11)6-14-10-3-4-17-7-10/h1-5,7,14H,6H2,(H,15,16)
InChIKeyXSLWJBSCXCOMJE-UHFFFAOYSA-N
MW251.28 g/mol
LogP3.20
Rot. Bonds4

About 4-fluoro-3-[(thiophen-3-ylamino)methyl]benzoic acid

4-fluoro-3-[(thiophen-3-ylamino)methyl]benzoic acid (PubChem CID 107453046) has the molecular formula C12H10FNO2S and a molecular weight of 251.28 g/mol. Its IUPAC name is 4-fluoro-3-[(thiophen-3-ylamino)methyl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[(thiophen-3-ylamino)methyl]benzoic acid
PubChem CID107453046
Molecular FormulaC12H10FNO2S
Molecular Weight251.28 g/mol
Exact Mass251.04
IUPAC Name4-fluoro-3-[(thiophen-3-ylamino)methyl]benzoic acid
SMILESO=C(O)c1ccc(F)c(CNc2ccsc2)c1
InChIInChI=1S/C12H10FNO2S/c13-11-2-1-8(12(15)16)5-9(11)6-14-10-3-4-17-7-10/h1-5,7,14H,6H2,(H,15,16)
InChIKeyXSLWJBSCXCOMJE-UHFFFAOYSA-N
XLogP3.20
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(thiophen-3-ylamino)methyl]benzoic acid
CID 103255817
4-fluoro-3-[(2,4,5-trifluoroanilino)methyl]benzoic acid
CID 107452844
3-[(2,6-dimethylanilino)methyl]-4-fluorobenzoic acid
CID 107452793
3-[(5-chloro-2-fluoroanilino)methyl]-4-fluorobenzoic acid
CID 107452535
4-fluoro-3-[(3-methylsulfanylanilino)methyl]benzoic acid
CID 107452349
N-[(4-chloro-2-fluorophenyl)methyl]thiophen-3-amine
CID 114842454
4-[(5-bromo-2-fluorophenyl)methylamino]benzoic acid
CID 43321686
4-fluoro-3-[(2-fluoro-6-methylanilino)methyl]benzoic acid
CID 107453378
4-fluoro-3-[(3-methylpentan-3-ylamino)methyl]benzoic acid
CID 106330219
3-[(2,3-dimethylanilino)methyl]-4-fluorobenzoic acid
CID 107452422
3-[(2,5-dibromoanilino)methyl]-4-fluorobenzoic acid
CID 107452712
3-[(2-bromo-4-fluoroanilino)methyl]-4-fluorobenzoic acid
CID 107452485

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(thiophen-3-ylamino)methyl]benzoic acid?
The IUPAC name of 4-fluoro-3-[(thiophen-3-ylamino)methyl]benzoic acid (CID 107453046) is 4-fluoro-3-[(thiophen-3-ylamino)methyl]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[(thiophen-3-ylamino)methyl]benzoic acid?
The canonical SMILES for 4-fluoro-3-[(thiophen-3-ylamino)methyl]benzoic acid is O=C(O)c1ccc(F)c(CNc2ccsc2)c1.
What is the InChIKey of 4-fluoro-3-[(thiophen-3-ylamino)methyl]benzoic acid?
The InChIKey is XSLWJBSCXCOMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FNO2S/c13-11-2-1-8(12(15)16)5-9(11)6-14-10-3-4-17-7-10/h1-5,7,14H,6H2,(H,15,16).
What are the key properties of 4-fluoro-3-[(thiophen-3-ylamino)methyl]benzoic acid?
4-fluoro-3-[(thiophen-3-ylamino)methyl]benzoic acid has a molecular weight of 251.28 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(thiophen-3-ylamino)methyl]benzoic acid is sourced from PubChem (CID 107453046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).