4-methoxy-4-(2,2,2-trifluoro-1-methoxyethyl)oxane

C9H15F3O3 — CID 58450292

IUPAC4-methoxy-4-(2,2,2-trifluoro-1-methoxyethyl)oxane
SMILESCOC(C(F)(F)F)C1(OC)CCOCC1
InChIInChI=1S/C9H15F3O3/c1-13-7(9(10,11)12)8(14-2)3-5-15-6-4-8/h7H,3-6H2,1-2H3
InChIKeyXLIYTBBGWMCMDS-UHFFFAOYSA-N
MW228.21 g/mol
LogP1.76
Rot. Bonds3

About 4-methoxy-4-(2,2,2-trifluoro-1-methoxyethyl)oxane

4-methoxy-4-(2,2,2-trifluoro-1-methoxyethyl)oxane (PubChem CID 58450292) has the molecular formula C9H15F3O3 and a molecular weight of 228.21 g/mol. Its IUPAC name is 4-methoxy-4-(2,2,2-trifluoro-1-methoxyethyl)oxane.

Molecular Properties

Compound Name4-methoxy-4-(2,2,2-trifluoro-1-methoxyethyl)oxane
PubChem CID58450292
Molecular FormulaC9H15F3O3
Molecular Weight228.21 g/mol
Exact Mass228.10
IUPAC Name4-methoxy-4-(2,2,2-trifluoro-1-methoxyethyl)oxane
SMILESCOC(C(F)(F)F)C1(OC)CCOCC1
InChIInChI=1S/C9H15F3O3/c1-13-7(9(10,11)12)8(14-2)3-5-15-6-4-8/h7H,3-6H2,1-2H3
InChIKeyXLIYTBBGWMCMDS-UHFFFAOYSA-N
XLogP1.76
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-4-(2,2,2-trifluoro-1-methoxyethyl)oxane?
The IUPAC name of 4-methoxy-4-(2,2,2-trifluoro-1-methoxyethyl)oxane (CID 58450292) is 4-methoxy-4-(2,2,2-trifluoro-1-methoxyethyl)oxane.
What is the SMILES notation for 4-methoxy-4-(2,2,2-trifluoro-1-methoxyethyl)oxane?
The canonical SMILES for 4-methoxy-4-(2,2,2-trifluoro-1-methoxyethyl)oxane is COC(C(F)(F)F)C1(OC)CCOCC1.
What is the InChIKey of 4-methoxy-4-(2,2,2-trifluoro-1-methoxyethyl)oxane?
The InChIKey is XLIYTBBGWMCMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3O3/c1-13-7(9(10,11)12)8(14-2)3-5-15-6-4-8/h7H,3-6H2,1-2H3.
What are the key properties of 4-methoxy-4-(2,2,2-trifluoro-1-methoxyethyl)oxane?
4-methoxy-4-(2,2,2-trifluoro-1-methoxyethyl)oxane has a molecular weight of 228.21 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-4-(2,2,2-trifluoro-1-methoxyethyl)oxane is sourced from PubChem (CID 58450292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).