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

C6H2F6O4 — CID 171476496

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

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

2,2-bis(trifluoromethyl)-1,3-dioxole-4-carboxylic acid (PubChem CID 171476496) has the molecular formula C6H2F6O4 and a molecular weight of 252.07 g/mol. Its IUPAC name is 2,2-bis(trifluoromethyl)-1,3-dioxole-4-carboxylic acid.

Molecular Properties

Compound Name2,2-bis(trifluoromethyl)-1,3-dioxole-4-carboxylic acid
PubChem CID171476496
Molecular FormulaC6H2F6O4
Molecular Weight252.07 g/mol
Exact Mass251.99
IUPAC Name2,2-bis(trifluoromethyl)-1,3-dioxole-4-carboxylic acid
SMILESO=C(O)C1=COC(C(F)(F)F)(C(F)(F)F)O1
InChIInChI=1S/C6H2F6O4/c7-5(8,9)4(6(10,11)12)15-1-2(16-4)3(13)14/h1H,(H,13,14)
InChIKeyVCKOCYOUSZPVCC-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 2,2-bis(trifluoromethyl)-1,3-dioxole-4-carboxylic acid?
The IUPAC name of 2,2-bis(trifluoromethyl)-1,3-dioxole-4-carboxylic acid (CID 171476496) is 2,2-bis(trifluoromethyl)-1,3-dioxole-4-carboxylic acid.
What is the SMILES notation for 2,2-bis(trifluoromethyl)-1,3-dioxole-4-carboxylic acid?
The canonical SMILES for 2,2-bis(trifluoromethyl)-1,3-dioxole-4-carboxylic acid is O=C(O)C1=COC(C(F)(F)F)(C(F)(F)F)O1.
What is the InChIKey of 2,2-bis(trifluoromethyl)-1,3-dioxole-4-carboxylic acid?
The InChIKey is VCKOCYOUSZPVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2F6O4/c7-5(8,9)4(6(10,11)12)15-1-2(16-4)3(13)14/h1H,(H,13,14).
What are the key properties of 2,2-bis(trifluoromethyl)-1,3-dioxole-4-carboxylic acid?
2,2-bis(trifluoromethyl)-1,3-dioxole-4-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 2,2-bis(trifluoromethyl)-1,3-dioxole-4-carboxylic acid is sourced from PubChem (CID 171476496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).