2-fluoro-4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]benzoic acid

C16H18FNO2S — CID 106699173

IUPAC2-fluoro-4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]benzoic acid
SMILESCC(C)N(Cc1ccc(C(=O)O)c(F)c1)Cc1cccs1
InChIInChI=1S/C16H18FNO2S/c1-11(2)18(10-13-4-3-7-21-13)9-12-5-6-14(16(19)20)15(17)8-12/h3-8,11H,9-10H2,1-2H3,(H,19,20)
InChIKeyQDGFWNXGPSLBFD-UHFFFAOYSA-N
MW307.39 g/mol
LogP4.00
Rot. Bonds6

About 2-fluoro-4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]benzoic acid

2-fluoro-4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]benzoic acid (PubChem CID 106699173) has the molecular formula C16H18FNO2S and a molecular weight of 307.39 g/mol. Its IUPAC name is 2-fluoro-4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]benzoic acid
PubChem CID106699173
Molecular FormulaC16H18FNO2S
Molecular Weight307.39 g/mol
Exact Mass307.10
IUPAC Name2-fluoro-4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]benzoic acid
SMILESCC(C)N(Cc1ccc(C(=O)O)c(F)c1)Cc1cccs1
InChIInChI=1S/C16H18FNO2S/c1-11(2)18(10-13-4-3-7-21-13)9-12-5-6-14(16(19)20)15(17)8-12/h3-8,11H,9-10H2,1-2H3,(H,19,20)
InChIKeyQDGFWNXGPSLBFD-UHFFFAOYSA-N
XLogP4.00
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-fluoro-4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]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

4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]pyridine-2-carboxylic acid
CID 63883409
2-fluoro-4-[methyl(2-thiophen-2-ylethyl)amino]benzoic acid
CID 113319885
4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]pyrimidine-5-carboxylic acid
CID 102974264
2-methoxy-4-[[methyl(thiophen-2-ylmethyl)amino]methyl]benzoic acid
CID 106793477
4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-2-fluorobenzoic acid
CID 106699183
3-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]furan-2-carboxylic acid
CID 61451664
N-[[3-(aminomethyl)phenyl]methyl]-N-(thiophen-2-ylmethyl)propan-2-amine
CID 61453411
3-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]aniline
CID 43384051
4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]benzonitrile
CID 61451334
1-(2,4-dihydroxyphenyl)-2-[propan-2-yl(thiophen-2-ylmethyl)amino]ethanone
CID 62036910
2-fluoro-6-[propan-2-yl(thiophen-2-ylmethyl)amino]benzoic acid
CID 79511320
2-fluoro-4-[[methyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid
CID 106699049

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]benzoic acid?
The IUPAC name of 2-fluoro-4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]benzoic acid (CID 106699173) is 2-fluoro-4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]benzoic acid?
The canonical SMILES for 2-fluoro-4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]benzoic acid is CC(C)N(Cc1ccc(C(=O)O)c(F)c1)Cc1cccs1.
What is the InChIKey of 2-fluoro-4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]benzoic acid?
The InChIKey is QDGFWNXGPSLBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO2S/c1-11(2)18(10-13-4-3-7-21-13)9-12-5-6-14(16(19)20)15(17)8-12/h3-8,11H,9-10H2,1-2H3,(H,19,20).
What are the key properties of 2-fluoro-4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]benzoic acid?
2-fluoro-4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]benzoic acid has a molecular weight of 307.39 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]benzoic acid is sourced from PubChem (CID 106699173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).