5-[[3-chloro-5-(trifluoromethyl)anilino]methyl]thiophene-3-carboxylic acid

C13H9ClF3NO2S — CID 116698869

IUPAC5-[[3-chloro-5-(trifluoromethyl)anilino]methyl]thiophene-3-carboxylic acid
SMILESO=C(O)c1csc(CNc2cc(Cl)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C13H9ClF3NO2S/c14-9-2-8(13(15,16)17)3-10(4-9)18-5-11-1-7(6-21-11)12(19)20/h1-4,6,18H,5H2,(H,19,20)
InChIKeyVLCACBUQIZHTDV-UHFFFAOYSA-N
MW335.73 g/mol
LogP4.73
Rot. Bonds4

About 5-[[3-chloro-5-(trifluoromethyl)anilino]methyl]thiophene-3-carboxylic acid

5-[[3-chloro-5-(trifluoromethyl)anilino]methyl]thiophene-3-carboxylic acid (PubChem CID 116698869) has the molecular formula C13H9ClF3NO2S and a molecular weight of 335.73 g/mol. Its IUPAC name is 5-[[3-chloro-5-(trifluoromethyl)anilino]methyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-[[3-chloro-5-(trifluoromethyl)anilino]methyl]thiophene-3-carboxylic acid
PubChem CID116698869
Molecular FormulaC13H9ClF3NO2S
Molecular Weight335.73 g/mol
Exact Mass335.00
IUPAC Name5-[[3-chloro-5-(trifluoromethyl)anilino]methyl]thiophene-3-carboxylic acid
SMILESO=C(O)c1csc(CNc2cc(Cl)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C13H9ClF3NO2S/c14-9-2-8(13(15,16)17)3-10(4-9)18-5-11-1-7(6-21-11)12(19)20/h1-4,6,18H,5H2,(H,19,20)
InChIKeyVLCACBUQIZHTDV-UHFFFAOYSA-N
XLogP4.73
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.73
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-chloro-5-(trifluoromethyl)anilino]methyl]thiophene-3-carboxylic acid?
The IUPAC name of 5-[[3-chloro-5-(trifluoromethyl)anilino]methyl]thiophene-3-carboxylic acid (CID 116698869) is 5-[[3-chloro-5-(trifluoromethyl)anilino]methyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 5-[[3-chloro-5-(trifluoromethyl)anilino]methyl]thiophene-3-carboxylic acid?
The canonical SMILES for 5-[[3-chloro-5-(trifluoromethyl)anilino]methyl]thiophene-3-carboxylic acid is O=C(O)c1csc(CNc2cc(Cl)cc(C(F)(F)F)c2)c1.
What is the InChIKey of 5-[[3-chloro-5-(trifluoromethyl)anilino]methyl]thiophene-3-carboxylic acid?
The InChIKey is VLCACBUQIZHTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF3NO2S/c14-9-2-8(13(15,16)17)3-10(4-9)18-5-11-1-7(6-21-11)12(19)20/h1-4,6,18H,5H2,(H,19,20).
What are the key properties of 5-[[3-chloro-5-(trifluoromethyl)anilino]methyl]thiophene-3-carboxylic acid?
5-[[3-chloro-5-(trifluoromethyl)anilino]methyl]thiophene-3-carboxylic acid has a molecular weight of 335.73 g/mol, XLogP of 4.73, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-chloro-5-(trifluoromethyl)anilino]methyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 116698869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).