5-[[2-chloro-6-(trifluoromethyl)anilino]methyl]furan-3-carboxylic acid

C13H9ClF3NO3 — CID 104608151

IUPAC5-[[2-chloro-6-(trifluoromethyl)anilino]methyl]furan-3-carboxylic acid
SMILESO=C(O)c1coc(CNc2c(Cl)cccc2C(F)(F)F)c1
InChIInChI=1S/C13H9ClF3NO3/c14-10-3-1-2-9(13(15,16)17)11(10)18-5-8-4-7(6-21-8)12(19)20/h1-4,6,18H,5H2,(H,19,20)
InChIKeyUTDVYOTWHPFHNT-UHFFFAOYSA-N
MW319.67 g/mol
LogP4.26
Rot. Bonds4

About 5-[[2-chloro-6-(trifluoromethyl)anilino]methyl]furan-3-carboxylic acid

5-[[2-chloro-6-(trifluoromethyl)anilino]methyl]furan-3-carboxylic acid (PubChem CID 104608151) has the molecular formula C13H9ClF3NO3 and a molecular weight of 319.67 g/mol. Its IUPAC name is 5-[[2-chloro-6-(trifluoromethyl)anilino]methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name5-[[2-chloro-6-(trifluoromethyl)anilino]methyl]furan-3-carboxylic acid
PubChem CID104608151
Molecular FormulaC13H9ClF3NO3
Molecular Weight319.67 g/mol
Exact Mass319.02
IUPAC Name5-[[2-chloro-6-(trifluoromethyl)anilino]methyl]furan-3-carboxylic acid
SMILESO=C(O)c1coc(CNc2c(Cl)cccc2C(F)(F)F)c1
InChIInChI=1S/C13H9ClF3NO3/c14-10-3-1-2-9(13(15,16)17)11(10)18-5-8-4-7(6-21-8)12(19)20/h1-4,6,18H,5H2,(H,19,20)
InChIKeyUTDVYOTWHPFHNT-UHFFFAOYSA-N
XLogP4.26
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.67
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-chloro-6-(trifluoromethyl)anilino]methyl]furan-3-carboxylic acid?
The IUPAC name of 5-[[2-chloro-6-(trifluoromethyl)anilino]methyl]furan-3-carboxylic acid (CID 104608151) is 5-[[2-chloro-6-(trifluoromethyl)anilino]methyl]furan-3-carboxylic acid.
What is the SMILES notation for 5-[[2-chloro-6-(trifluoromethyl)anilino]methyl]furan-3-carboxylic acid?
The canonical SMILES for 5-[[2-chloro-6-(trifluoromethyl)anilino]methyl]furan-3-carboxylic acid is O=C(O)c1coc(CNc2c(Cl)cccc2C(F)(F)F)c1.
What is the InChIKey of 5-[[2-chloro-6-(trifluoromethyl)anilino]methyl]furan-3-carboxylic acid?
The InChIKey is UTDVYOTWHPFHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF3NO3/c14-10-3-1-2-9(13(15,16)17)11(10)18-5-8-4-7(6-21-8)12(19)20/h1-4,6,18H,5H2,(H,19,20).
What are the key properties of 5-[[2-chloro-6-(trifluoromethyl)anilino]methyl]furan-3-carboxylic acid?
5-[[2-chloro-6-(trifluoromethyl)anilino]methyl]furan-3-carboxylic acid has a molecular weight of 319.67 g/mol, XLogP of 4.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-chloro-6-(trifluoromethyl)anilino]methyl]furan-3-carboxylic acid is sourced from PubChem (CID 104608151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).