2,2,2-trifluoroethoxymethanolate

C3H4F3O2- — CID 140799749

IUPAC2,2,2-trifluoroethoxymethanolate
SMILES[O-]COCC(F)(F)F
InChIInChI=1S/C3H4F3O2/c4-3(5,6)1-8-2-7/h1-2H2/q-1
InChIKeyVQZHSDXVSOGTMH-UHFFFAOYSA-N
MW129.06 g/mol
LogP-0.12
Rot. Bonds2

About 2,2,2-trifluoroethoxymethanolate

2,2,2-trifluoroethoxymethanolate (PubChem CID 140799749) has the molecular formula C3H4F3O2- and a molecular weight of 129.06 g/mol. Its IUPAC name is 2,2,2-trifluoroethoxymethanolate.

Molecular Properties

Compound Name2,2,2-trifluoroethoxymethanolate
PubChem CID140799749
Molecular FormulaC3H4F3O2-
Molecular Weight129.06 g/mol
Exact Mass129.02
IUPAC Name2,2,2-trifluoroethoxymethanolate
SMILES[O-]COCC(F)(F)F
InChIInChI=1S/C3H4F3O2/c4-3(5,6)1-8-2-7/h1-2H2/q-1
InChIKeyVQZHSDXVSOGTMH-UHFFFAOYSA-N
XLogP-0.12
TPSA32.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.06
LogP ≤ 5-0.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-trifluoroethoxymethanolate?
The IUPAC name of 2,2,2-trifluoroethoxymethanolate (CID 140799749) is 2,2,2-trifluoroethoxymethanolate.
What is the SMILES notation for 2,2,2-trifluoroethoxymethanolate?
The canonical SMILES for 2,2,2-trifluoroethoxymethanolate is [O-]COCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethoxymethanolate?
The InChIKey is VQZHSDXVSOGTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4F3O2/c4-3(5,6)1-8-2-7/h1-2H2/q-1.
What are the key properties of 2,2,2-trifluoroethoxymethanolate?
2,2,2-trifluoroethoxymethanolate has a molecular weight of 129.06 g/mol, XLogP of -0.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethoxymethanolate is sourced from PubChem (CID 140799749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).