2,2,2-trifluoroethoxymethanediolate

C3H3F3O3-2 — CID 149435105

IUPAC2,2,2-trifluoroethoxymethanediolate
SMILES[O-]C([O-])OCC(F)(F)F
InChIInChI=1S/C3H3F3O3/c4-3(5,6)1-9-2(7)8/h2H,1H2/q-2
InChIKeyZDQOAQNXUVZOCD-UHFFFAOYSA-N
MW144.05 g/mol
LogP-1.43
Rot. Bonds2

About 2,2,2-trifluoroethoxymethanediolate

2,2,2-trifluoroethoxymethanediolate (PubChem CID 149435105) has the molecular formula C3H3F3O3-2 and a molecular weight of 144.05 g/mol. Its IUPAC name is 2,2,2-trifluoroethoxymethanediolate.

Molecular Properties

Compound Name2,2,2-trifluoroethoxymethanediolate
PubChem CID149435105
Molecular FormulaC3H3F3O3-2
Molecular Weight144.05 g/mol
Exact Mass144.00
IUPAC Name2,2,2-trifluoroethoxymethanediolate
SMILES[O-]C([O-])OCC(F)(F)F
InChIInChI=1S/C3H3F3O3/c4-3(5,6)1-9-2(7)8/h2H,1H2/q-2
InChIKeyZDQOAQNXUVZOCD-UHFFFAOYSA-N
XLogP-1.43
TPSA55.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.05
LogP ≤ 5-1.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethoxymethanediolate?
The IUPAC name of 2,2,2-trifluoroethoxymethanediolate (CID 149435105) is 2,2,2-trifluoroethoxymethanediolate.
What is the SMILES notation for 2,2,2-trifluoroethoxymethanediolate?
The canonical SMILES for 2,2,2-trifluoroethoxymethanediolate is [O-]C([O-])OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethoxymethanediolate?
The InChIKey is ZDQOAQNXUVZOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3F3O3/c4-3(5,6)1-9-2(7)8/h2H,1H2/q-2.
What are the key properties of 2,2,2-trifluoroethoxymethanediolate?
2,2,2-trifluoroethoxymethanediolate has a molecular weight of 144.05 g/mol, XLogP of -1.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethoxymethanediolate is sourced from PubChem (CID 149435105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).