3-(2-chloroanilino)-5-(trifluoromethyl)thiophene-2-carboxylic acid

C12H7ClF3NO2S — CID 170555867

IUPAC3-(2-chloroanilino)-5-(trifluoromethyl)thiophene-2-carboxylic acid
SMILESO=C(O)c1sc(C(F)(F)F)cc1Nc1ccccc1Cl
InChIInChI=1S/C12H7ClF3NO2S/c13-6-3-1-2-4-7(6)17-8-5-9(12(14,15)16)20-10(8)11(18)19/h1-5,17H,(H,18,19)
InChIKeyJICDTCCYBYDGLJ-UHFFFAOYSA-N
MW321.71 g/mol
LogP4.86
Rot. Bonds3

About 3-(2-chloroanilino)-5-(trifluoromethyl)thiophene-2-carboxylic acid

3-(2-chloroanilino)-5-(trifluoromethyl)thiophene-2-carboxylic acid (PubChem CID 170555867) has the molecular formula C12H7ClF3NO2S and a molecular weight of 321.71 g/mol. Its IUPAC name is 3-(2-chloroanilino)-5-(trifluoromethyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-chloroanilino)-5-(trifluoromethyl)thiophene-2-carboxylic acid
PubChem CID170555867
Molecular FormulaC12H7ClF3NO2S
Molecular Weight321.71 g/mol
Exact Mass320.98
IUPAC Name3-(2-chloroanilino)-5-(trifluoromethyl)thiophene-2-carboxylic acid
SMILESO=C(O)c1sc(C(F)(F)F)cc1Nc1ccccc1Cl
InChIInChI=1S/C12H7ClF3NO2S/c13-6-3-1-2-4-7(6)17-8-5-9(12(14,15)16)20-10(8)11(18)19/h1-5,17H,(H,18,19)
InChIKeyJICDTCCYBYDGLJ-UHFFFAOYSA-N
XLogP4.86
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.71
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroanilino)-5-(trifluoromethyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-(2-chloroanilino)-5-(trifluoromethyl)thiophene-2-carboxylic acid (CID 170555867) is 3-(2-chloroanilino)-5-(trifluoromethyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-(2-chloroanilino)-5-(trifluoromethyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-(2-chloroanilino)-5-(trifluoromethyl)thiophene-2-carboxylic acid is O=C(O)c1sc(C(F)(F)F)cc1Nc1ccccc1Cl.
What is the InChIKey of 3-(2-chloroanilino)-5-(trifluoromethyl)thiophene-2-carboxylic acid?
The InChIKey is JICDTCCYBYDGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClF3NO2S/c13-6-3-1-2-4-7(6)17-8-5-9(12(14,15)16)20-10(8)11(18)19/h1-5,17H,(H,18,19).
What are the key properties of 3-(2-chloroanilino)-5-(trifluoromethyl)thiophene-2-carboxylic acid?
3-(2-chloroanilino)-5-(trifluoromethyl)thiophene-2-carboxylic acid has a molecular weight of 321.71 g/mol, XLogP of 4.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroanilino)-5-(trifluoromethyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 170555867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).