2-(3-fluoro-5-methylanilino)-2-thiophen-2-ylacetic acid

C13H12FNO2S — CID 79050291

IUPAC2-(3-fluoro-5-methylanilino)-2-thiophen-2-ylacetic acid
SMILESCc1cc(F)cc(NC(C(=O)O)c2cccs2)c1
InChIInChI=1S/C13H12FNO2S/c1-8-5-9(14)7-10(6-8)15-12(13(16)17)11-3-2-4-18-11/h2-7,12,15H,1H3,(H,16,17)
InChIKeyXCIBKJQAHZDCPG-UHFFFAOYSA-N
MW265.31 g/mol
LogP3.43
Rot. Bonds4

About 2-(3-fluoro-5-methylanilino)-2-thiophen-2-ylacetic acid

2-(3-fluoro-5-methylanilino)-2-thiophen-2-ylacetic acid (PubChem CID 79050291) has the molecular formula C13H12FNO2S and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-(3-fluoro-5-methylanilino)-2-thiophen-2-ylacetic acid.

Molecular Properties

Compound Name2-(3-fluoro-5-methylanilino)-2-thiophen-2-ylacetic acid
PubChem CID79050291
Molecular FormulaC13H12FNO2S
Molecular Weight265.31 g/mol
Exact Mass265.06
IUPAC Name2-(3-fluoro-5-methylanilino)-2-thiophen-2-ylacetic acid
SMILESCc1cc(F)cc(NC(C(=O)O)c2cccs2)c1
InChIInChI=1S/C13H12FNO2S/c1-8-5-9(14)7-10(6-8)15-12(13(16)17)11-3-2-4-18-11/h2-7,12,15H,1H3,(H,16,17)
InChIKeyXCIBKJQAHZDCPG-UHFFFAOYSA-N
XLogP3.43
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 ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromophenyl)-2-(3-fluoro-5-methylanilino)acetic acid
CID 79049348
2-(2-ethylphenyl)-2-(3-fluoro-5-methylanilino)acetic acid
CID 79044779
N-[cyclopropyl(thiophen-2-yl)methyl]-3-fluoro-5-methylaniline
CID 79055355
2-(3-fluoro-5-methylanilino)-2-(3-fluoro-4-methylphenyl)acetic acid
CID 79044455
2-(4-carbamoyl-3-methylanilino)-2-thiophen-2-ylacetic acid
CID 115284419
2-(3,5-dimethylanilino)-2-(4-fluorophenyl)acetic acid
CID 82021415
3,5-difluoro-N-(2-methyl-1-thiophen-2-ylpropyl)aniline
CID 43765004
2-(4-ethylphenyl)-2-(3-fluoro-5-methylanilino)acetic acid
CID 79044647
2-(3-fluoro-5-methylanilino)-2-(6-methyl-3-pyridinyl)acetic acid
CID 104822625
2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-thiophen-2-ylacetic acid
CID 115354802
2-(4-sulfamoylanilino)-2-thiophen-2-ylacetic acid
CID 115284600
2-[(2-methylquinolin-4-yl)amino]-2-thiophen-2-ylacetic acid
CID 115284526

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-5-methylanilino)-2-thiophen-2-ylacetic acid?
The IUPAC name of 2-(3-fluoro-5-methylanilino)-2-thiophen-2-ylacetic acid (CID 79050291) is 2-(3-fluoro-5-methylanilino)-2-thiophen-2-ylacetic acid.
What is the SMILES notation for 2-(3-fluoro-5-methylanilino)-2-thiophen-2-ylacetic acid?
The canonical SMILES for 2-(3-fluoro-5-methylanilino)-2-thiophen-2-ylacetic acid is Cc1cc(F)cc(NC(C(=O)O)c2cccs2)c1.
What is the InChIKey of 2-(3-fluoro-5-methylanilino)-2-thiophen-2-ylacetic acid?
The InChIKey is XCIBKJQAHZDCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO2S/c1-8-5-9(14)7-10(6-8)15-12(13(16)17)11-3-2-4-18-11/h2-7,12,15H,1H3,(H,16,17).
What are the key properties of 2-(3-fluoro-5-methylanilino)-2-thiophen-2-ylacetic acid?
2-(3-fluoro-5-methylanilino)-2-thiophen-2-ylacetic acid has a molecular weight of 265.31 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-5-methylanilino)-2-thiophen-2-ylacetic acid is sourced from PubChem (CID 79050291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).