1-ethoxy-2,2,2-trifluoroethanol;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate

C8H7F9O5 — CID 89287670

IUPAC1-ethoxy-2,2,2-trifluoroethanol;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
SMILESCCOC(O)C(F)(F)F.O=C(OC(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C4F6O3.C4H7F3O2/c5-3(6,7)1(11)13-2(12)4(8,9)10;1-2-9-3(8)4(5,6)7/h;3,8H,2H2,1H3
InChIKeyZMNDTPAWGFXYBD-UHFFFAOYSA-N
MW354.12 g/mol
LogP2.08
Rot. Bonds2

About 1-ethoxy-2,2,2-trifluoroethanol;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate

1-ethoxy-2,2,2-trifluoroethanol;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate (PubChem CID 89287670) has the molecular formula C8H7F9O5 and a molecular weight of 354.12 g/mol. Its IUPAC name is 1-ethoxy-2,2,2-trifluoroethanol;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1-ethoxy-2,2,2-trifluoroethanol;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
PubChem CID89287670
Molecular FormulaC8H7F9O5
Molecular Weight354.12 g/mol
Exact Mass354.01
IUPAC Name1-ethoxy-2,2,2-trifluoroethanol;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
SMILESCCOC(O)C(F)(F)F.O=C(OC(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C4F6O3.C4H7F3O2/c5-3(6,7)1(11)13-2(12)4(8,9)10;1-2-9-3(8)4(5,6)7/h;3,8H,2H2,1H3
InChIKeyZMNDTPAWGFXYBD-UHFFFAOYSA-N
XLogP2.08
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.12
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-2,2,2-trifluoroethanol;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?
The IUPAC name of 1-ethoxy-2,2,2-trifluoroethanol;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate (CID 89287670) is 1-ethoxy-2,2,2-trifluoroethanol;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate.
What is the SMILES notation for 1-ethoxy-2,2,2-trifluoroethanol;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?
The canonical SMILES for 1-ethoxy-2,2,2-trifluoroethanol;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate is CCOC(O)C(F)(F)F.O=C(OC(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-ethoxy-2,2,2-trifluoroethanol;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?
The InChIKey is ZMNDTPAWGFXYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4F6O3.C4H7F3O2/c5-3(6,7)1(11)13-2(12)4(8,9)10;1-2-9-3(8)4(5,6)7/h;3,8H,2H2,1H3.
What are the key properties of 1-ethoxy-2,2,2-trifluoroethanol;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?
1-ethoxy-2,2,2-trifluoroethanol;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate has a molecular weight of 354.12 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-2,2,2-trifluoroethanol;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 89287670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).