4-[(2,5-difluoro-4-methylanilino)methyl]-5-methylthiophene-2-carboxylic acid

C14H13F2NO2S — CID 103586416

IUPAC4-[(2,5-difluoro-4-methylanilino)methyl]-5-methylthiophene-2-carboxylic acid
SMILESCc1cc(F)c(NCc2cc(C(=O)O)sc2C)cc1F
InChIInChI=1S/C14H13F2NO2S/c1-7-3-11(16)12(5-10(7)15)17-6-9-4-13(14(18)19)20-8(9)2/h3-5,17H,6H2,1-2H3,(H,18,19)
InChIKeyVBRPTECJSWRKJG-UHFFFAOYSA-N
MW297.33 g/mol
LogP3.95
Rot. Bonds4

About 4-[(2,5-difluoro-4-methylanilino)methyl]-5-methylthiophene-2-carboxylic acid

4-[(2,5-difluoro-4-methylanilino)methyl]-5-methylthiophene-2-carboxylic acid (PubChem CID 103586416) has the molecular formula C14H13F2NO2S and a molecular weight of 297.33 g/mol. Its IUPAC name is 4-[(2,5-difluoro-4-methylanilino)methyl]-5-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[(2,5-difluoro-4-methylanilino)methyl]-5-methylthiophene-2-carboxylic acid
PubChem CID103586416
Molecular FormulaC14H13F2NO2S
Molecular Weight297.33 g/mol
Exact Mass297.06
IUPAC Name4-[(2,5-difluoro-4-methylanilino)methyl]-5-methylthiophene-2-carboxylic acid
SMILESCc1cc(F)c(NCc2cc(C(=O)O)sc2C)cc1F
InChIInChI=1S/C14H13F2NO2S/c1-7-3-11(16)12(5-10(7)15)17-6-9-4-13(14(18)19)20-8(9)2/h3-5,17H,6H2,1-2H3,(H,18,19)
InChIKeyVBRPTECJSWRKJG-UHFFFAOYSA-N
XLogP3.95
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(hydroxyamino)methyl]-5-methylthiophene-2-carboxylic acid
CID 103282710
4-(anilinomethyl)-5-methylthiophene-2-carboxylic acid
CID 103230882
4-[(4-fluoro-3-methoxyanilino)methyl]-5-methylthiophene-2-carboxylic acid
CID 103269179
5-methyl-4-[(5,6,7,8-tetrahydronaphthalen-1-ylamino)methyl]thiophene-2-carboxylic acid
CID 103232450
4-[[[(1R)-1-(2-fluorophenyl)ethyl]amino]methyl]-5-methylthiophene-2-carboxylic acid
CID 103257456
5-[(2,5-difluoro-4-methylphenyl)carbamoyl]thiophene-2-carboxylic acid
CID 103587004
4-[(3,3-dimethylbutan-2-ylamino)methyl]-5-methylthiophene-2-carboxylic acid
CID 103265270
4-[[3-(dimethylamino)-4-methylanilino]methyl]-5-methylthiophene-2-carboxylic acid
CID 103260528
5-methyl-4-[(3-methylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid
CID 103230444
5-methyl-4-[(2-methylpentan-2-ylamino)methyl]thiophene-2-carboxylic acid
CID 103264443
5-methyl-4-[(naphthalen-2-ylamino)methyl]thiophene-2-carboxylic acid
CID 103238475
4-[(4-ethoxyanilino)methyl]-5-methylthiophene-2-carboxylic acid
CID 103231765

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-difluoro-4-methylanilino)methyl]-5-methylthiophene-2-carboxylic acid?
The IUPAC name of 4-[(2,5-difluoro-4-methylanilino)methyl]-5-methylthiophene-2-carboxylic acid (CID 103586416) is 4-[(2,5-difluoro-4-methylanilino)methyl]-5-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[(2,5-difluoro-4-methylanilino)methyl]-5-methylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[(2,5-difluoro-4-methylanilino)methyl]-5-methylthiophene-2-carboxylic acid is Cc1cc(F)c(NCc2cc(C(=O)O)sc2C)cc1F.
What is the InChIKey of 4-[(2,5-difluoro-4-methylanilino)methyl]-5-methylthiophene-2-carboxylic acid?
The InChIKey is VBRPTECJSWRKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2NO2S/c1-7-3-11(16)12(5-10(7)15)17-6-9-4-13(14(18)19)20-8(9)2/h3-5,17H,6H2,1-2H3,(H,18,19).
What are the key properties of 4-[(2,5-difluoro-4-methylanilino)methyl]-5-methylthiophene-2-carboxylic acid?
4-[(2,5-difluoro-4-methylanilino)methyl]-5-methylthiophene-2-carboxylic acid has a molecular weight of 297.33 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-difluoro-4-methylanilino)methyl]-5-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 103586416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).