4-fluoro-3-[(3-methylsulfanylanilino)methyl]benzoic acid

C15H14FNO2S — CID 107452349

IUPAC4-fluoro-3-[(3-methylsulfanylanilino)methyl]benzoic acid
SMILESCSc1cccc(NCc2cc(C(=O)O)ccc2F)c1
InChIInChI=1S/C15H14FNO2S/c1-20-13-4-2-3-12(8-13)17-9-11-7-10(15(18)19)5-6-14(11)16/h2-8,17H,9H2,1H3,(H,18,19)
InChIKeyOCFWFRMYEKTXLJ-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.86
Rot. Bonds5

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

4-fluoro-3-[(3-methylsulfanylanilino)methyl]benzoic acid (PubChem CID 107452349) has the molecular formula C15H14FNO2S and a molecular weight of 291.35 g/mol. Its IUPAC name is 4-fluoro-3-[(3-methylsulfanylanilino)methyl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[(3-methylsulfanylanilino)methyl]benzoic acid
PubChem CID107452349
Molecular FormulaC15H14FNO2S
Molecular Weight291.35 g/mol
Exact Mass291.07
IUPAC Name4-fluoro-3-[(3-methylsulfanylanilino)methyl]benzoic acid
SMILESCSc1cccc(NCc2cc(C(=O)O)ccc2F)c1
InChIInChI=1S/C15H14FNO2S/c1-20-13-4-2-3-12(8-13)17-9-11-7-10(15(18)19)5-6-14(11)16/h2-8,17H,9H2,1H3,(H,18,19)
InChIKeyOCFWFRMYEKTXLJ-UHFFFAOYSA-N
XLogP3.86
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2,6-dimethylanilino)methyl]-4-fluorobenzoic acid
CID 107452793
4-fluoro-3-[(2-fluoro-6-methylanilino)methyl]benzoic acid
CID 107453378
3-[(2,3-dimethylanilino)methyl]-4-fluorobenzoic acid
CID 107452422
4-fluoro-3-[(thiophen-3-ylamino)methyl]benzoic acid
CID 107453046
methyl 2-[2-[(3-methylsulfanylanilino)methyl]phenyl]acetate
CID 115461388
N-methyl-4-[(3-methylsulfanylanilino)methyl]benzamide
CID 60961432
4-fluoro-3-[(2,4,5-trifluoroanilino)methyl]benzoic acid
CID 107452844
4-fluoro-3-[(3-methylpentan-3-ylamino)methyl]benzoic acid
CID 106330219
2,6-difluoro-4-[(3-methylsulfanylanilino)methyl]phenol
CID 79831774
3-[(5-chloro-2-fluoroanilino)methyl]-4-fluorobenzoic acid
CID 107452535
4-[(5-bromo-2-fluorophenyl)methylamino]benzoic acid
CID 43321686
4-methyl-3-[(3-methylsulfanylphenyl)sulfamoyl]benzoic acid
CID 25335355

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(3-methylsulfanylanilino)methyl]benzoic acid?
The IUPAC name of 4-fluoro-3-[(3-methylsulfanylanilino)methyl]benzoic acid (CID 107452349) is 4-fluoro-3-[(3-methylsulfanylanilino)methyl]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[(3-methylsulfanylanilino)methyl]benzoic acid?
The canonical SMILES for 4-fluoro-3-[(3-methylsulfanylanilino)methyl]benzoic acid is CSc1cccc(NCc2cc(C(=O)O)ccc2F)c1.
What is the InChIKey of 4-fluoro-3-[(3-methylsulfanylanilino)methyl]benzoic acid?
The InChIKey is OCFWFRMYEKTXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO2S/c1-20-13-4-2-3-12(8-13)17-9-11-7-10(15(18)19)5-6-14(11)16/h2-8,17H,9H2,1H3,(H,18,19).
What are the key properties of 4-fluoro-3-[(3-methylsulfanylanilino)methyl]benzoic acid?
4-fluoro-3-[(3-methylsulfanylanilino)methyl]benzoic acid has a molecular weight of 291.35 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(3-methylsulfanylanilino)methyl]benzoic acid is sourced from PubChem (CID 107452349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).