4-[[4-(trifluoromethyl)phenoxy]methyl]thiadiazole-5-carboxylic acid

C11H7F3N2O3S — CID 117214376

IUPAC4-[[4-(trifluoromethyl)phenoxy]methyl]thiadiazole-5-carboxylic acid
SMILESO=C(O)c1snnc1COc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H7F3N2O3S/c12-11(13,14)6-1-3-7(4-2-6)19-5-8-9(10(17)18)20-16-15-8/h1-4H,5H2,(H,17,18)
InChIKeyCKDGUYABLJPGJT-UHFFFAOYSA-N
MW304.25 g/mol
LogP2.83
Rot. Bonds4

About 4-[[4-(trifluoromethyl)phenoxy]methyl]thiadiazole-5-carboxylic acid

4-[[4-(trifluoromethyl)phenoxy]methyl]thiadiazole-5-carboxylic acid (PubChem CID 117214376) has the molecular formula C11H7F3N2O3S and a molecular weight of 304.25 g/mol. Its IUPAC name is 4-[[4-(trifluoromethyl)phenoxy]methyl]thiadiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[[4-(trifluoromethyl)phenoxy]methyl]thiadiazole-5-carboxylic acid
PubChem CID117214376
Molecular FormulaC11H7F3N2O3S
Molecular Weight304.25 g/mol
Exact Mass304.01
IUPAC Name4-[[4-(trifluoromethyl)phenoxy]methyl]thiadiazole-5-carboxylic acid
SMILESO=C(O)c1snnc1COc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H7F3N2O3S/c12-11(13,14)6-1-3-7(4-2-6)19-5-8-9(10(17)18)20-16-15-8/h1-4H,5H2,(H,17,18)
InChIKeyCKDGUYABLJPGJT-UHFFFAOYSA-N
XLogP2.83
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.25
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(trifluoromethyl)phenoxy]methyl]thiadiazole-5-carboxylic acid?
The IUPAC name of 4-[[4-(trifluoromethyl)phenoxy]methyl]thiadiazole-5-carboxylic acid (CID 117214376) is 4-[[4-(trifluoromethyl)phenoxy]methyl]thiadiazole-5-carboxylic acid.
What is the SMILES notation for 4-[[4-(trifluoromethyl)phenoxy]methyl]thiadiazole-5-carboxylic acid?
The canonical SMILES for 4-[[4-(trifluoromethyl)phenoxy]methyl]thiadiazole-5-carboxylic acid is O=C(O)c1snnc1COc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-[[4-(trifluoromethyl)phenoxy]methyl]thiadiazole-5-carboxylic acid?
The InChIKey is CKDGUYABLJPGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2O3S/c12-11(13,14)6-1-3-7(4-2-6)19-5-8-9(10(17)18)20-16-15-8/h1-4H,5H2,(H,17,18).
What are the key properties of 4-[[4-(trifluoromethyl)phenoxy]methyl]thiadiazole-5-carboxylic acid?
4-[[4-(trifluoromethyl)phenoxy]methyl]thiadiazole-5-carboxylic acid has a molecular weight of 304.25 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(trifluoromethyl)phenoxy]methyl]thiadiazole-5-carboxylic acid is sourced from PubChem (CID 117214376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).