4-fluoro-3-[(5-methylthiophen-2-yl)methylamino]benzoic acid

C13H12FNO2S — CID 43728031

IUPAC4-fluoro-3-[(5-methylthiophen-2-yl)methylamino]benzoic acid
SMILESCc1ccc(CNc2cc(C(=O)O)ccc2F)s1
InChIInChI=1S/C13H12FNO2S/c1-8-2-4-10(18-8)7-15-12-6-9(13(16)17)3-5-11(12)14/h2-6,15H,7H2,1H3,(H,16,17)
InChIKeyNIGPMLOQHSSHPI-UHFFFAOYSA-N
MW265.31 g/mol
LogP3.51
Rot. Bonds4

About 4-fluoro-3-[(5-methylthiophen-2-yl)methylamino]benzoic acid

4-fluoro-3-[(5-methylthiophen-2-yl)methylamino]benzoic acid (PubChem CID 43728031) has the molecular formula C13H12FNO2S and a molecular weight of 265.31 g/mol. Its IUPAC name is 4-fluoro-3-[(5-methylthiophen-2-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[(5-methylthiophen-2-yl)methylamino]benzoic acid
PubChem CID43728031
Molecular FormulaC13H12FNO2S
Molecular Weight265.31 g/mol
Exact Mass265.06
IUPAC Name4-fluoro-3-[(5-methylthiophen-2-yl)methylamino]benzoic acid
SMILESCc1ccc(CNc2cc(C(=O)O)ccc2F)s1
InChIInChI=1S/C13H12FNO2S/c1-8-2-4-10(18-8)7-15-12-6-9(13(16)17)3-5-11(12)14/h2-6,15H,7H2,1H3,(H,16,17)
InChIKeyNIGPMLOQHSSHPI-UHFFFAOYSA-N
XLogP3.51
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-fluoro-3-[(5-methylthiophen-2-yl)methylamino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-fluoro-4-[(5-methylthiophen-2-yl)methylsulfamoyl]benzoic acid
CID 79177879
3-fluoro-4-[(5-methylthiophen-2-yl)methylcarbamoylamino]benzoic acid
CID 63188123
tert-butyl N-[4-fluoro-3-[(5-methylthiophen-2-yl)methylamino]phenyl]carbamate
CID 107241037
2,5-difluoro-4-methyl-N-[(5-methylthiophen-2-yl)methyl]aniline
CID 103585292
3-[(2-ethylphenyl)methylamino]-4-fluorobenzoic acid
CID 62391430
4-methyl-3-[(5-methylthiophen-2-yl)methylsulfamoyl]benzoic acid
CID 61072748
4-fluoro-3-(1,3-thiazol-2-ylmethylamino)benzoic acid
CID 63656617
4-fluoro-3-[(1-methylpyrrol-3-yl)methylamino]benzoic acid
CID 66398973
3-[(1,5-dimethylpyrazol-4-yl)methylamino]-4-fluorobenzoic acid
CID 79578895
3-[(5-chloro-2-fluoroanilino)methyl]-4-fluorobenzoic acid
CID 107452535
4-fluoro-3-[(5-fluoro-2-hydroxyphenyl)methylamino]benzoic acid
CID 107694345
methyl 4-fluoro-2-[(5-methylthiophen-2-yl)methylamino]benzoate
CID 43735120

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(5-methylthiophen-2-yl)methylamino]benzoic acid?
The IUPAC name of 4-fluoro-3-[(5-methylthiophen-2-yl)methylamino]benzoic acid (CID 43728031) is 4-fluoro-3-[(5-methylthiophen-2-yl)methylamino]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[(5-methylthiophen-2-yl)methylamino]benzoic acid?
The canonical SMILES for 4-fluoro-3-[(5-methylthiophen-2-yl)methylamino]benzoic acid is Cc1ccc(CNc2cc(C(=O)O)ccc2F)s1.
What is the InChIKey of 4-fluoro-3-[(5-methylthiophen-2-yl)methylamino]benzoic acid?
The InChIKey is NIGPMLOQHSSHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO2S/c1-8-2-4-10(18-8)7-15-12-6-9(13(16)17)3-5-11(12)14/h2-6,15H,7H2,1H3,(H,16,17).
What are the key properties of 4-fluoro-3-[(5-methylthiophen-2-yl)methylamino]benzoic acid?
4-fluoro-3-[(5-methylthiophen-2-yl)methylamino]benzoic acid has a molecular weight of 265.31 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(5-methylthiophen-2-yl)methylamino]benzoic acid is sourced from PubChem (CID 43728031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).