6-(trifluoromethyl)-2,3-dihydro-1,4-dioxine-5-carboxylic acid

C6H5F3O4 — CID 10774314

IUPAC6-(trifluoromethyl)-2,3-dihydro-1,4-dioxine-5-carboxylic acid
SMILESO=C(O)C1=C(C(F)(F)F)OCCO1
InChIInChI=1S/C6H5F3O4/c7-6(8,9)4-3(5(10)11)12-1-2-13-4/h1-2H2,(H,10,11)
InChIKeyPNYSXJBWUVGNQW-UHFFFAOYSA-N
MW198.10 g/mol
LogP0.89
Rot. Bonds1

About 6-(trifluoromethyl)-2,3-dihydro-1,4-dioxine-5-carboxylic acid

6-(trifluoromethyl)-2,3-dihydro-1,4-dioxine-5-carboxylic acid (PubChem CID 10774314) has the molecular formula C6H5F3O4 and a molecular weight of 198.10 g/mol. Its IUPAC name is 6-(trifluoromethyl)-2,3-dihydro-1,4-dioxine-5-carboxylic acid.

Molecular Properties

Compound Name6-(trifluoromethyl)-2,3-dihydro-1,4-dioxine-5-carboxylic acid
PubChem CID10774314
Molecular FormulaC6H5F3O4
Molecular Weight198.10 g/mol
Exact Mass198.01
IUPAC Name6-(trifluoromethyl)-2,3-dihydro-1,4-dioxine-5-carboxylic acid
SMILESO=C(O)C1=C(C(F)(F)F)OCCO1
InChIInChI=1S/C6H5F3O4/c7-6(8,9)4-3(5(10)11)12-1-2-13-4/h1-2H2,(H,10,11)
InChIKeyPNYSXJBWUVGNQW-UHFFFAOYSA-N
XLogP0.89
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.10
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(trifluoromethyl)-2,3-dihydro-1,4-dioxine-5-carboxylic acid?
The IUPAC name of 6-(trifluoromethyl)-2,3-dihydro-1,4-dioxine-5-carboxylic acid (CID 10774314) is 6-(trifluoromethyl)-2,3-dihydro-1,4-dioxine-5-carboxylic acid.
What is the SMILES notation for 6-(trifluoromethyl)-2,3-dihydro-1,4-dioxine-5-carboxylic acid?
The canonical SMILES for 6-(trifluoromethyl)-2,3-dihydro-1,4-dioxine-5-carboxylic acid is O=C(O)C1=C(C(F)(F)F)OCCO1.
What is the InChIKey of 6-(trifluoromethyl)-2,3-dihydro-1,4-dioxine-5-carboxylic acid?
The InChIKey is PNYSXJBWUVGNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3O4/c7-6(8,9)4-3(5(10)11)12-1-2-13-4/h1-2H2,(H,10,11).
What are the key properties of 6-(trifluoromethyl)-2,3-dihydro-1,4-dioxine-5-carboxylic acid?
6-(trifluoromethyl)-2,3-dihydro-1,4-dioxine-5-carboxylic acid has a molecular weight of 198.10 g/mol, XLogP of 0.89, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(trifluoromethyl)-2,3-dihydro-1,4-dioxine-5-carboxylic acid is sourced from PubChem (CID 10774314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).