2,2,2-trifluoroethoxymethanetriolate

C3H2F3O4-3 — CID 86584013

IUPAC2,2,2-trifluoroethoxymethanetriolate
SMILES[O-]C([O-])([O-])OCC(F)(F)F
InChIInChI=1S/C3H2F3O4/c4-2(5,6)1-10-3(7,8)9/h1H2/q-3
InChIKeyWHUNZPXARHVLJY-UHFFFAOYSA-N
MW159.04 g/mol
LogP-2.74
Rot. Bonds2

About 2,2,2-trifluoroethoxymethanetriolate

2,2,2-trifluoroethoxymethanetriolate (PubChem CID 86584013) has the molecular formula C3H2F3O4-3 and a molecular weight of 159.04 g/mol. Its IUPAC name is 2,2,2-trifluoroethoxymethanetriolate.

Molecular Properties

Compound Name2,2,2-trifluoroethoxymethanetriolate
PubChem CID86584013
Molecular FormulaC3H2F3O4-3
Molecular Weight159.04 g/mol
Exact Mass158.99
IUPAC Name2,2,2-trifluoroethoxymethanetriolate
SMILES[O-]C([O-])([O-])OCC(F)(F)F
InChIInChI=1S/C3H2F3O4/c4-2(5,6)1-10-3(7,8)9/h1H2/q-3
InChIKeyWHUNZPXARHVLJY-UHFFFAOYSA-N
XLogP-2.74
TPSA78.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.04
LogP ≤ 5-2.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-trifluoroethoxymethanetriolate?
The IUPAC name of 2,2,2-trifluoroethoxymethanetriolate (CID 86584013) is 2,2,2-trifluoroethoxymethanetriolate.
What is the SMILES notation for 2,2,2-trifluoroethoxymethanetriolate?
The canonical SMILES for 2,2,2-trifluoroethoxymethanetriolate is [O-]C([O-])([O-])OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethoxymethanetriolate?
The InChIKey is WHUNZPXARHVLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2F3O4/c4-2(5,6)1-10-3(7,8)9/h1H2/q-3.
What are the key properties of 2,2,2-trifluoroethoxymethanetriolate?
2,2,2-trifluoroethoxymethanetriolate has a molecular weight of 159.04 g/mol, XLogP of -2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethoxymethanetriolate is sourced from PubChem (CID 86584013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).