3-[(4-chloro-2-fluoroanilino)methyl]thiophene-2-carboxylic acid

C12H9ClFNO2S — CID 103247413

IUPAC3-[(4-chloro-2-fluoroanilino)methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1CNc1ccc(Cl)cc1F
InChIInChI=1S/C12H9ClFNO2S/c13-8-1-2-10(9(14)5-8)15-6-7-3-4-18-11(7)12(16)17/h1-5,15H,6H2,(H,16,17)
InChIKeyOTMVNASLWLZEEM-UHFFFAOYSA-N
MW285.73 g/mol
LogP3.85
Rot. Bonds4

About 3-[(4-chloro-2-fluoroanilino)methyl]thiophene-2-carboxylic acid

3-[(4-chloro-2-fluoroanilino)methyl]thiophene-2-carboxylic acid (PubChem CID 103247413) has the molecular formula C12H9ClFNO2S and a molecular weight of 285.73 g/mol. Its IUPAC name is 3-[(4-chloro-2-fluoroanilino)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-chloro-2-fluoroanilino)methyl]thiophene-2-carboxylic acid
PubChem CID103247413
Molecular FormulaC12H9ClFNO2S
Molecular Weight285.73 g/mol
Exact Mass285.00
IUPAC Name3-[(4-chloro-2-fluoroanilino)methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1CNc1ccc(Cl)cc1F
InChIInChI=1S/C12H9ClFNO2S/c13-8-1-2-10(9(14)5-8)15-6-7-3-4-18-11(7)12(16)17/h1-5,15H,6H2,(H,16,17)
InChIKeyOTMVNASLWLZEEM-UHFFFAOYSA-N
XLogP3.85
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-chloro-2-iodoanilino)methyl]thiophene-2-carboxylic acid
CID 107636589
3-[(4-chloro-2-methylanilino)methyl]thiophene-2-carboxylic acid
CID 114256104
3-[(3-chloroanilino)methyl]thiophene-2-carboxylic acid
CID 103234194
3-[[(5-chloroquinolin-8-yl)amino]methyl]thiophene-2-carboxylic acid
CID 103267146
3-[(2-bromo-4-cyanoanilino)methyl]thiophene-2-carboxylic acid
CID 107791392
N-[2-[(4-chloro-2-fluoroanilino)methyl]phenyl]acetamide
CID 66387469
2-chloro-6-[(4-chloro-2-fluoroanilino)methyl]phenol
CID 112606494
3-[(5-chloro-2-fluoroanilino)methyl]-4-fluorobenzoic acid
CID 107452535
3-[[(1,3-dimethylpyrazol-4-yl)amino]methyl]thiophene-2-carboxylic acid
CID 103269043
methyl 2-[5-[(4-chloro-2-fluoroanilino)methyl]thiophen-2-yl]acetate
CID 82894934
3-[(2,5-dichlorophenyl)sulfanylmethyl]thiophene-2-carboxylic acid
CID 63639502
3-[(3-bromoanilino)methyl]thiophene-2-carboxylic acid
CID 103234465

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-2-fluoroanilino)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(4-chloro-2-fluoroanilino)methyl]thiophene-2-carboxylic acid (CID 103247413) is 3-[(4-chloro-2-fluoroanilino)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(4-chloro-2-fluoroanilino)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(4-chloro-2-fluoroanilino)methyl]thiophene-2-carboxylic acid is O=C(O)c1sccc1CNc1ccc(Cl)cc1F.
What is the InChIKey of 3-[(4-chloro-2-fluoroanilino)methyl]thiophene-2-carboxylic acid?
The InChIKey is OTMVNASLWLZEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClFNO2S/c13-8-1-2-10(9(14)5-8)15-6-7-3-4-18-11(7)12(16)17/h1-5,15H,6H2,(H,16,17).
What are the key properties of 3-[(4-chloro-2-fluoroanilino)methyl]thiophene-2-carboxylic acid?
3-[(4-chloro-2-fluoroanilino)methyl]thiophene-2-carboxylic acid has a molecular weight of 285.73 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-2-fluoroanilino)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 103247413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).