3-[[2-(trifluoromethyl)phenoxy]methyl]thiophene-2-carboxylic acid

C13H9F3O3S — CID 63639326

IUPAC3-[[2-(trifluoromethyl)phenoxy]methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1COc1ccccc1C(F)(F)F
InChIInChI=1S/C13H9F3O3S/c14-13(15,16)9-3-1-2-4-10(9)19-7-8-5-6-20-11(8)12(17)18/h1-6H,7H2,(H,17,18)
InChIKeyWZJGOFLZRFGJGP-UHFFFAOYSA-N
MW302.27 g/mol
LogP4.04
Rot. Bonds4

About 3-[[2-(trifluoromethyl)phenoxy]methyl]thiophene-2-carboxylic acid

3-[[2-(trifluoromethyl)phenoxy]methyl]thiophene-2-carboxylic acid (PubChem CID 63639326) has the molecular formula C13H9F3O3S and a molecular weight of 302.27 g/mol. Its IUPAC name is 3-[[2-(trifluoromethyl)phenoxy]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[2-(trifluoromethyl)phenoxy]methyl]thiophene-2-carboxylic acid
PubChem CID63639326
Molecular FormulaC13H9F3O3S
Molecular Weight302.27 g/mol
Exact Mass302.02
IUPAC Name3-[[2-(trifluoromethyl)phenoxy]methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1COc1ccccc1C(F)(F)F
InChIInChI=1S/C13H9F3O3S/c14-13(15,16)9-3-1-2-4-10(9)19-7-8-5-6-20-11(8)12(17)18/h1-6H,7H2,(H,17,18)
InChIKeyWZJGOFLZRFGJGP-UHFFFAOYSA-N
XLogP4.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.27
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(trifluoromethyl)phenoxy]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[[2-(trifluoromethyl)phenoxy]methyl]thiophene-2-carboxylic acid (CID 63639326) is 3-[[2-(trifluoromethyl)phenoxy]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[2-(trifluoromethyl)phenoxy]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[2-(trifluoromethyl)phenoxy]methyl]thiophene-2-carboxylic acid is O=C(O)c1sccc1COc1ccccc1C(F)(F)F.
What is the InChIKey of 3-[[2-(trifluoromethyl)phenoxy]methyl]thiophene-2-carboxylic acid?
The InChIKey is WZJGOFLZRFGJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3O3S/c14-13(15,16)9-3-1-2-4-10(9)19-7-8-5-6-20-11(8)12(17)18/h1-6H,7H2,(H,17,18).
What are the key properties of 3-[[2-(trifluoromethyl)phenoxy]methyl]thiophene-2-carboxylic acid?
3-[[2-(trifluoromethyl)phenoxy]methyl]thiophene-2-carboxylic acid has a molecular weight of 302.27 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(trifluoromethyl)phenoxy]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 63639326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).