4-[2-(1,1,1-trifluoro-2-methylbutan-2-yl)oxyethoxy]oxane

C12H21F3O3 — CID 174328086

IUPAC4-[2-(1,1,1-trifluoro-2-methylbutan-2-yl)oxyethoxy]oxane
SMILESCCC(C)(OCCOC1CCOCC1)C(F)(F)F
InChIInChI=1S/C12H21F3O3/c1-3-11(2,12(13,14)15)18-9-8-17-10-4-6-16-7-5-10/h10H,3-9H2,1-2H3
InChIKeyGXXKDSJSXHYRHU-UHFFFAOYSA-N
MW270.29 g/mol
LogP2.93
Rot. Bonds6

About 4-[2-(1,1,1-trifluoro-2-methylbutan-2-yl)oxyethoxy]oxane

4-[2-(1,1,1-trifluoro-2-methylbutan-2-yl)oxyethoxy]oxane (PubChem CID 174328086) has the molecular formula C12H21F3O3 and a molecular weight of 270.29 g/mol. Its IUPAC name is 4-[2-(1,1,1-trifluoro-2-methylbutan-2-yl)oxyethoxy]oxane.

Molecular Properties

Compound Name4-[2-(1,1,1-trifluoro-2-methylbutan-2-yl)oxyethoxy]oxane
PubChem CID174328086
Molecular FormulaC12H21F3O3
Molecular Weight270.29 g/mol
Exact Mass270.14
IUPAC Name4-[2-(1,1,1-trifluoro-2-methylbutan-2-yl)oxyethoxy]oxane
SMILESCCC(C)(OCCOC1CCOCC1)C(F)(F)F
InChIInChI=1S/C12H21F3O3/c1-3-11(2,12(13,14)15)18-9-8-17-10-4-6-16-7-5-10/h10H,3-9H2,1-2H3
InChIKeyGXXKDSJSXHYRHU-UHFFFAOYSA-N
XLogP2.93
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,1,1-trifluoro-2-methylbutan-2-yl)oxyethoxy]oxane?
The IUPAC name of 4-[2-(1,1,1-trifluoro-2-methylbutan-2-yl)oxyethoxy]oxane (CID 174328086) is 4-[2-(1,1,1-trifluoro-2-methylbutan-2-yl)oxyethoxy]oxane.
What is the SMILES notation for 4-[2-(1,1,1-trifluoro-2-methylbutan-2-yl)oxyethoxy]oxane?
The canonical SMILES for 4-[2-(1,1,1-trifluoro-2-methylbutan-2-yl)oxyethoxy]oxane is CCC(C)(OCCOC1CCOCC1)C(F)(F)F.
What is the InChIKey of 4-[2-(1,1,1-trifluoro-2-methylbutan-2-yl)oxyethoxy]oxane?
The InChIKey is GXXKDSJSXHYRHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3O3/c1-3-11(2,12(13,14)15)18-9-8-17-10-4-6-16-7-5-10/h10H,3-9H2,1-2H3.
What are the key properties of 4-[2-(1,1,1-trifluoro-2-methylbutan-2-yl)oxyethoxy]oxane?
4-[2-(1,1,1-trifluoro-2-methylbutan-2-yl)oxyethoxy]oxane has a molecular weight of 270.29 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,1,1-trifluoro-2-methylbutan-2-yl)oxyethoxy]oxane is sourced from PubChem (CID 174328086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).