4-[2-(1,1,1-trifluoro-2,3-dimethylbutan-2-yl)oxyethoxy]oxane

C13H23F3O3 — CID 171746631

IUPAC4-[2-(1,1,1-trifluoro-2,3-dimethylbutan-2-yl)oxyethoxy]oxane
SMILESCC(C)C(C)(OCCOC1CCOCC1)C(F)(F)F
InChIInChI=1S/C13H23F3O3/c1-10(2)12(3,13(14,15)16)19-9-8-18-11-4-6-17-7-5-11/h10-11H,4-9H2,1-3H3
InChIKeyWZZLSSBVXWACHL-UHFFFAOYSA-N
MW284.32 g/mol
LogP3.18
Rot. Bonds6

About 4-[2-(1,1,1-trifluoro-2,3-dimethylbutan-2-yl)oxyethoxy]oxane

4-[2-(1,1,1-trifluoro-2,3-dimethylbutan-2-yl)oxyethoxy]oxane (PubChem CID 171746631) has the molecular formula C13H23F3O3 and a molecular weight of 284.32 g/mol. Its IUPAC name is 4-[2-(1,1,1-trifluoro-2,3-dimethylbutan-2-yl)oxyethoxy]oxane.

Molecular Properties

Compound Name4-[2-(1,1,1-trifluoro-2,3-dimethylbutan-2-yl)oxyethoxy]oxane
PubChem CID171746631
Molecular FormulaC13H23F3O3
Molecular Weight284.32 g/mol
Exact Mass284.16
IUPAC Name4-[2-(1,1,1-trifluoro-2,3-dimethylbutan-2-yl)oxyethoxy]oxane
SMILESCC(C)C(C)(OCCOC1CCOCC1)C(F)(F)F
InChIInChI=1S/C13H23F3O3/c1-10(2)12(3,13(14,15)16)19-9-8-18-11-4-6-17-7-5-11/h10-11H,4-9H2,1-3H3
InChIKeyWZZLSSBVXWACHL-UHFFFAOYSA-N
XLogP3.18
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 53.18
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-2,3-dimethylbutan-2-yl)oxyethoxy]oxane?
The IUPAC name of 4-[2-(1,1,1-trifluoro-2,3-dimethylbutan-2-yl)oxyethoxy]oxane (CID 171746631) is 4-[2-(1,1,1-trifluoro-2,3-dimethylbutan-2-yl)oxyethoxy]oxane.
What is the SMILES notation for 4-[2-(1,1,1-trifluoro-2,3-dimethylbutan-2-yl)oxyethoxy]oxane?
The canonical SMILES for 4-[2-(1,1,1-trifluoro-2,3-dimethylbutan-2-yl)oxyethoxy]oxane is CC(C)C(C)(OCCOC1CCOCC1)C(F)(F)F.
What is the InChIKey of 4-[2-(1,1,1-trifluoro-2,3-dimethylbutan-2-yl)oxyethoxy]oxane?
The InChIKey is WZZLSSBVXWACHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3O3/c1-10(2)12(3,13(14,15)16)19-9-8-18-11-4-6-17-7-5-11/h10-11H,4-9H2,1-3H3.
What are the key properties of 4-[2-(1,1,1-trifluoro-2,3-dimethylbutan-2-yl)oxyethoxy]oxane?
4-[2-(1,1,1-trifluoro-2,3-dimethylbutan-2-yl)oxyethoxy]oxane has a molecular weight of 284.32 g/mol, XLogP of 3.18, 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-2,3-dimethylbutan-2-yl)oxyethoxy]oxane is sourced from PubChem (CID 171746631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).