bis(2,2,2-trifluoroethoxy)methyl acetate

C7H8F6O4 — CID 87159870

IUPACbis(2,2,2-trifluoroethoxy)methyl acetate
SMILESCC(=O)OC(OCC(F)(F)F)OCC(F)(F)F
InChIInChI=1S/C7H8F6O4/c1-4(14)17-5(15-2-6(8,9)10)16-3-7(11,12)13/h5H,2-3H2,1H3
InChIKeyIIPKOQUAZVRSLW-UHFFFAOYSA-N
MW270.12 g/mol
LogP1.99
Rot. Bonds5

About bis(2,2,2-trifluoroethoxy)methyl acetate

bis(2,2,2-trifluoroethoxy)methyl acetate (PubChem CID 87159870) has the molecular formula C7H8F6O4 and a molecular weight of 270.12 g/mol. Its IUPAC name is bis(2,2,2-trifluoroethoxy)methyl acetate.

Molecular Properties

Compound Namebis(2,2,2-trifluoroethoxy)methyl acetate
PubChem CID87159870
Molecular FormulaC7H8F6O4
Molecular Weight270.12 g/mol
Exact Mass270.03
IUPAC Namebis(2,2,2-trifluoroethoxy)methyl acetate
SMILESCC(=O)OC(OCC(F)(F)F)OCC(F)(F)F
InChIInChI=1S/C7H8F6O4/c1-4(14)17-5(15-2-6(8,9)10)16-3-7(11,12)13/h5H,2-3H2,1H3
InChIKeyIIPKOQUAZVRSLW-UHFFFAOYSA-N
XLogP1.99
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.12
LogP ≤ 51.99
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 bis(2,2,2-trifluoroethoxy)methyl acetate?
The IUPAC name of bis(2,2,2-trifluoroethoxy)methyl acetate (CID 87159870) is bis(2,2,2-trifluoroethoxy)methyl acetate.
What is the SMILES notation for bis(2,2,2-trifluoroethoxy)methyl acetate?
The canonical SMILES for bis(2,2,2-trifluoroethoxy)methyl acetate is CC(=O)OC(OCC(F)(F)F)OCC(F)(F)F.
What is the InChIKey of bis(2,2,2-trifluoroethoxy)methyl acetate?
The InChIKey is IIPKOQUAZVRSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F6O4/c1-4(14)17-5(15-2-6(8,9)10)16-3-7(11,12)13/h5H,2-3H2,1H3.
What are the key properties of bis(2,2,2-trifluoroethoxy)methyl acetate?
bis(2,2,2-trifluoroethoxy)methyl acetate has a molecular weight of 270.12 g/mol, XLogP of 1.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2,2-trifluoroethoxy)methyl acetate is sourced from PubChem (CID 87159870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).