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

C6H2F6O4 — CID 178078351

IUPAC2,4-bis(trifluoromethyl)-1,3-dioxole-2-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)OC=C(C(F)(F)F)O1
InChIInChI=1S/C6H2F6O4/c7-5(8,9)2-1-15-4(16-2,3(13)14)6(10,11)12/h1H,(H,13,14)
InChIKeyNUUWHZAYFOJHJN-UHFFFAOYSA-N
MW252.07 g/mol
LogP1.78
Rot. Bonds1

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

2,4-bis(trifluoromethyl)-1,3-dioxole-2-carboxylic acid (PubChem CID 178078351) has the molecular formula C6H2F6O4 and a molecular weight of 252.07 g/mol. Its IUPAC name is 2,4-bis(trifluoromethyl)-1,3-dioxole-2-carboxylic acid.

Molecular Properties

Compound Name2,4-bis(trifluoromethyl)-1,3-dioxole-2-carboxylic acid
PubChem CID178078351
Molecular FormulaC6H2F6O4
Molecular Weight252.07 g/mol
Exact Mass251.99
IUPAC Name2,4-bis(trifluoromethyl)-1,3-dioxole-2-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)OC=C(C(F)(F)F)O1
InChIInChI=1S/C6H2F6O4/c7-5(8,9)2-1-15-4(16-2,3(13)14)6(10,11)12/h1H,(H,13,14)
InChIKeyNUUWHZAYFOJHJN-UHFFFAOYSA-N
XLogP1.78
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.07
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis(trifluoromethyl)-1,3-dioxole-2-carboxylic acid?
The IUPAC name of 2,4-bis(trifluoromethyl)-1,3-dioxole-2-carboxylic acid (CID 178078351) is 2,4-bis(trifluoromethyl)-1,3-dioxole-2-carboxylic acid.
What is the SMILES notation for 2,4-bis(trifluoromethyl)-1,3-dioxole-2-carboxylic acid?
The canonical SMILES for 2,4-bis(trifluoromethyl)-1,3-dioxole-2-carboxylic acid is O=C(O)C1(C(F)(F)F)OC=C(C(F)(F)F)O1.
What is the InChIKey of 2,4-bis(trifluoromethyl)-1,3-dioxole-2-carboxylic acid?
The InChIKey is NUUWHZAYFOJHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2F6O4/c7-5(8,9)2-1-15-4(16-2,3(13)14)6(10,11)12/h1H,(H,13,14).
What are the key properties of 2,4-bis(trifluoromethyl)-1,3-dioxole-2-carboxylic acid?
2,4-bis(trifluoromethyl)-1,3-dioxole-2-carboxylic acid has a molecular weight of 252.07 g/mol, XLogP of 1.78, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(trifluoromethyl)-1,3-dioxole-2-carboxylic acid is sourced from PubChem (CID 178078351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).