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

C7H5F9O4 — CID 87159814

IUPACbis(2,2,2-trifluoroethoxy)methyl 2,2,2-trifluoroacetate
SMILESO=C(OC(OCC(F)(F)F)OCC(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H5F9O4/c8-5(9,10)1-18-4(19-2-6(11,12)13)20-3(17)7(14,15)16/h4H,1-2H2
InChIKeySOWZMGCCXBOZMQ-UHFFFAOYSA-N
MW324.10 g/mol
LogP2.53
Rot. Bonds5

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

bis(2,2,2-trifluoroethoxy)methyl 2,2,2-trifluoroacetate (PubChem CID 87159814) has the molecular formula C7H5F9O4 and a molecular weight of 324.10 g/mol. Its IUPAC name is bis(2,2,2-trifluoroethoxy)methyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Namebis(2,2,2-trifluoroethoxy)methyl 2,2,2-trifluoroacetate
PubChem CID87159814
Molecular FormulaC7H5F9O4
Molecular Weight324.10 g/mol
Exact Mass324.00
IUPAC Namebis(2,2,2-trifluoroethoxy)methyl 2,2,2-trifluoroacetate
SMILESO=C(OC(OCC(F)(F)F)OCC(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H5F9O4/c8-5(9,10)1-18-4(19-2-6(11,12)13)20-3(17)7(14,15)16/h4H,1-2H2
InChIKeySOWZMGCCXBOZMQ-UHFFFAOYSA-N
XLogP2.53
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.10
LogP ≤ 52.53
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 2,2,2-trifluoroacetate?
The IUPAC name of bis(2,2,2-trifluoroethoxy)methyl 2,2,2-trifluoroacetate (CID 87159814) is bis(2,2,2-trifluoroethoxy)methyl 2,2,2-trifluoroacetate.
What is the SMILES notation for bis(2,2,2-trifluoroethoxy)methyl 2,2,2-trifluoroacetate?
The canonical SMILES for bis(2,2,2-trifluoroethoxy)methyl 2,2,2-trifluoroacetate is O=C(OC(OCC(F)(F)F)OCC(F)(F)F)C(F)(F)F.
What is the InChIKey of bis(2,2,2-trifluoroethoxy)methyl 2,2,2-trifluoroacetate?
The InChIKey is SOWZMGCCXBOZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F9O4/c8-5(9,10)1-18-4(19-2-6(11,12)13)20-3(17)7(14,15)16/h4H,1-2H2.
What are the key properties of bis(2,2,2-trifluoroethoxy)methyl 2,2,2-trifluoroacetate?
bis(2,2,2-trifluoroethoxy)methyl 2,2,2-trifluoroacetate has a molecular weight of 324.10 g/mol, XLogP of 2.53, 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 2,2,2-trifluoroacetate is sourced from PubChem (CID 87159814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).