2-fluoro-6-[propan-2-yl(thiophen-2-ylmethyl)amino]benzoic acid

C15H16FNO2S — CID 79511320

IUPAC2-fluoro-6-[propan-2-yl(thiophen-2-ylmethyl)amino]benzoic acid
SMILESCC(C)N(Cc1cccs1)c1cccc(F)c1C(=O)O
InChIInChI=1S/C15H16FNO2S/c1-10(2)17(9-11-5-4-8-20-11)13-7-3-6-12(16)14(13)15(18)19/h3-8,10H,9H2,1-2H3,(H,18,19)
InChIKeyYREARUFEHRGHBY-UHFFFAOYSA-N
MW293.36 g/mol
LogP4.00
Rot. Bonds5

About 2-fluoro-6-[propan-2-yl(thiophen-2-ylmethyl)amino]benzoic acid

2-fluoro-6-[propan-2-yl(thiophen-2-ylmethyl)amino]benzoic acid (PubChem CID 79511320) has the molecular formula C15H16FNO2S and a molecular weight of 293.36 g/mol. Its IUPAC name is 2-fluoro-6-[propan-2-yl(thiophen-2-ylmethyl)amino]benzoic acid.

Molecular Properties

Compound Name2-fluoro-6-[propan-2-yl(thiophen-2-ylmethyl)amino]benzoic acid
PubChem CID79511320
Molecular FormulaC15H16FNO2S
Molecular Weight293.36 g/mol
Exact Mass293.09
IUPAC Name2-fluoro-6-[propan-2-yl(thiophen-2-ylmethyl)amino]benzoic acid
SMILESCC(C)N(Cc1cccs1)c1cccc(F)c1C(=O)O
InChIInChI=1S/C15H16FNO2S/c1-10(2)17(9-11-5-4-8-20-11)13-7-3-6-12(16)14(13)15(18)19/h3-8,10H,9H2,1-2H3,(H,18,19)
InChIKeyYREARUFEHRGHBY-UHFFFAOYSA-N
XLogP4.00
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-6-[2-methylpropyl(propan-2-yl)amino]benzoic acid
CID 79511953
4-propan-2-yl-2-[propan-2-yl(thiophen-2-ylmethyl)amino]-1,3-thiazole-5-carboxylic acid
CID 79396811
2-fluoro-4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]benzoic acid
CID 106699173
2-[2-fluoro-N-(thiophen-2-ylmethyl)anilino]acetic acid
CID 39364504
4-methyl-2-[propan-2-yl(thiophen-2-ylmethyl)amino]-1,3-thiazole-5-carboxylic acid
CID 62765983
6-[propan-2-yl(thiophen-2-ylmethyl)carbamoyl]pyridine-2-carboxylic acid
CID 61455935
2-(aminomethyl)-4-methyl-N-propan-2-yl-N-(thiophen-2-ylmethyl)aniline
CID 107926098
3-[propan-2-yl(thiophen-2-ylmethyl)amino]butanoic acid
CID 61451665
2-(aminomethyl)-4-bromo-N-propan-2-yl-N-(thiophen-2-ylmethyl)aniline
CID 114889562
[4-bromo-2-[propan-2-yl(thiophen-2-ylmethyl)amino]phenyl]methanol
CID 61452163
(1S)-1-[5-[propan-2-yl(thiophen-2-ylmethyl)amino]-2-pyridinyl]propan-1-ol
CID 103938524
(1S)-1-[3-chloro-4-[propan-2-yl(thiophen-2-ylmethyl)amino]phenyl]ethanol
CID 78940291

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[propan-2-yl(thiophen-2-ylmethyl)amino]benzoic acid?
The IUPAC name of 2-fluoro-6-[propan-2-yl(thiophen-2-ylmethyl)amino]benzoic acid (CID 79511320) is 2-fluoro-6-[propan-2-yl(thiophen-2-ylmethyl)amino]benzoic acid.
What is the SMILES notation for 2-fluoro-6-[propan-2-yl(thiophen-2-ylmethyl)amino]benzoic acid?
The canonical SMILES for 2-fluoro-6-[propan-2-yl(thiophen-2-ylmethyl)amino]benzoic acid is CC(C)N(Cc1cccs1)c1cccc(F)c1C(=O)O.
What is the InChIKey of 2-fluoro-6-[propan-2-yl(thiophen-2-ylmethyl)amino]benzoic acid?
The InChIKey is YREARUFEHRGHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO2S/c1-10(2)17(9-11-5-4-8-20-11)13-7-3-6-12(16)14(13)15(18)19/h3-8,10H,9H2,1-2H3,(H,18,19).
What are the key properties of 2-fluoro-6-[propan-2-yl(thiophen-2-ylmethyl)amino]benzoic acid?
2-fluoro-6-[propan-2-yl(thiophen-2-ylmethyl)amino]benzoic acid has a molecular weight of 293.36 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[propan-2-yl(thiophen-2-ylmethyl)amino]benzoic acid is sourced from PubChem (CID 79511320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).