5-[(3-fluoro-N-methylanilino)methyl]thiophene-2-carboxylic acid

C13H12FNO2S — CID 55183444

IUPAC5-[(3-fluoro-N-methylanilino)methyl]thiophene-2-carboxylic acid
SMILESCN(Cc1ccc(C(=O)O)s1)c1cccc(F)c1
InChIInChI=1S/C13H12FNO2S/c1-15(10-4-2-3-9(14)7-10)8-11-5-6-12(18-11)13(16)17/h2-7H,8H2,1H3,(H,16,17)
InChIKeyLYAWPYHGDXVFLK-UHFFFAOYSA-N
MW265.31 g/mol
LogP3.22
Rot. Bonds4

About 5-[(3-fluoro-N-methylanilino)methyl]thiophene-2-carboxylic acid

5-[(3-fluoro-N-methylanilino)methyl]thiophene-2-carboxylic acid (PubChem CID 55183444) has the molecular formula C13H12FNO2S and a molecular weight of 265.31 g/mol. Its IUPAC name is 5-[(3-fluoro-N-methylanilino)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3-fluoro-N-methylanilino)methyl]thiophene-2-carboxylic acid
PubChem CID55183444
Molecular FormulaC13H12FNO2S
Molecular Weight265.31 g/mol
Exact Mass265.06
IUPAC Name5-[(3-fluoro-N-methylanilino)methyl]thiophene-2-carboxylic acid
SMILESCN(Cc1ccc(C(=O)O)s1)c1cccc(F)c1
InChIInChI=1S/C13H12FNO2S/c1-15(10-4-2-3-9(14)7-10)8-11-5-6-12(18-11)13(16)17/h2-7H,8H2,1H3,(H,16,17)
InChIKeyLYAWPYHGDXVFLK-UHFFFAOYSA-N
XLogP3.22
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(3-fluoro-N-methylanilino)methyl]thiophene-2-carbohydrazide
CID 63583474
5-[[(3-fluorophenyl)methyl-methylamino]methyl]thiophene-2-carboxylic acid
CID 63377918
5-[(N,3,5-trimethylanilino)methyl]thiophene-2-carboxylic acid
CID 63378033
4-[(3-fluoro-N-methylanilino)methyl]-3-methylbenzoic acid
CID 114485468
3-fluoro-N-methyl-N-[[5-(propylaminomethyl)thiophen-2-yl]methyl]aniline
CID 107556467
3-[5-[(3-fluoro-N-methylanilino)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76930869
5-[(N-ethyl-4-fluoroanilino)methyl]thiophene-2-carboxylic acid
CID 63378156
3-[(5-chlorothiophen-2-yl)methyl-methylamino]benzoic acid
CID 102822767
5-[(3-fluorophenoxy)methyl]thiophene-2-carboxylic acid
CID 63380111
methyl 2-[(3-fluoro-N-methylanilino)methyl]benzoate
CID 82969804
4-[(N-ethyl-3-fluoroanilino)methyl]-5-methylthiophene-2-carboxylic acid
CID 80728060
2-fluoro-6-[(3-fluoro-N-methylanilino)methyl]phenol
CID 112616216

Frequently Asked Questions

What is the IUPAC name of 5-[(3-fluoro-N-methylanilino)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(3-fluoro-N-methylanilino)methyl]thiophene-2-carboxylic acid (CID 55183444) is 5-[(3-fluoro-N-methylanilino)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(3-fluoro-N-methylanilino)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(3-fluoro-N-methylanilino)methyl]thiophene-2-carboxylic acid is CN(Cc1ccc(C(=O)O)s1)c1cccc(F)c1.
What is the InChIKey of 5-[(3-fluoro-N-methylanilino)methyl]thiophene-2-carboxylic acid?
The InChIKey is LYAWPYHGDXVFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO2S/c1-15(10-4-2-3-9(14)7-10)8-11-5-6-12(18-11)13(16)17/h2-7H,8H2,1H3,(H,16,17).
What are the key properties of 5-[(3-fluoro-N-methylanilino)methyl]thiophene-2-carboxylic acid?
5-[(3-fluoro-N-methylanilino)methyl]thiophene-2-carboxylic acid has a molecular weight of 265.31 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-fluoro-N-methylanilino)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 55183444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).