4-fluoro-2,5-bis(trifluoromethyl)-1,3-dioxole-2-carboxylic acid

C6HF7O4 — CID 156772439

IUPAC4-fluoro-2,5-bis(trifluoromethyl)-1,3-dioxole-2-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)OC(F)=C(C(F)(F)F)O1
InChIInChI=1S/C6HF7O4/c7-2-1(5(8,9)10)16-4(17-2,3(14)15)6(11,12)13/h(H,14,15)
InChIKeyGXQJASUYVZNBAO-UHFFFAOYSA-N
MW270.06 g/mol
LogP2.08
Rot. Bonds1

About 4-fluoro-2,5-bis(trifluoromethyl)-1,3-dioxole-2-carboxylic acid

4-fluoro-2,5-bis(trifluoromethyl)-1,3-dioxole-2-carboxylic acid (PubChem CID 156772439) has the molecular formula C6HF7O4 and a molecular weight of 270.06 g/mol. Its IUPAC name is 4-fluoro-2,5-bis(trifluoromethyl)-1,3-dioxole-2-carboxylic acid.

Molecular Properties

Compound Name4-fluoro-2,5-bis(trifluoromethyl)-1,3-dioxole-2-carboxylic acid
PubChem CID156772439
Molecular FormulaC6HF7O4
Molecular Weight270.06 g/mol
Exact Mass269.98
IUPAC Name4-fluoro-2,5-bis(trifluoromethyl)-1,3-dioxole-2-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)OC(F)=C(C(F)(F)F)O1
InChIInChI=1S/C6HF7O4/c7-2-1(5(8,9)10)16-4(17-2,3(14)15)6(11,12)13/h(H,14,15)
InChIKeyGXQJASUYVZNBAO-UHFFFAOYSA-N
XLogP2.08
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.06
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2,5-bis(trifluoromethyl)-1,3-dioxole-2-carboxylic acid?
The IUPAC name of 4-fluoro-2,5-bis(trifluoromethyl)-1,3-dioxole-2-carboxylic acid (CID 156772439) is 4-fluoro-2,5-bis(trifluoromethyl)-1,3-dioxole-2-carboxylic acid.
What is the SMILES notation for 4-fluoro-2,5-bis(trifluoromethyl)-1,3-dioxole-2-carboxylic acid?
The canonical SMILES for 4-fluoro-2,5-bis(trifluoromethyl)-1,3-dioxole-2-carboxylic acid is O=C(O)C1(C(F)(F)F)OC(F)=C(C(F)(F)F)O1.
What is the InChIKey of 4-fluoro-2,5-bis(trifluoromethyl)-1,3-dioxole-2-carboxylic acid?
The InChIKey is GXQJASUYVZNBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6HF7O4/c7-2-1(5(8,9)10)16-4(17-2,3(14)15)6(11,12)13/h(H,14,15).
What are the key properties of 4-fluoro-2,5-bis(trifluoromethyl)-1,3-dioxole-2-carboxylic acid?
4-fluoro-2,5-bis(trifluoromethyl)-1,3-dioxole-2-carboxylic acid has a molecular weight of 270.06 g/mol, XLogP of 2.08, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2,5-bis(trifluoromethyl)-1,3-dioxole-2-carboxylic acid is sourced from PubChem (CID 156772439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).