4-[[1,1,1-trifluoro-3,3-dimethyl-2-(trifluoromethyl)butan-2-yl]oxymethyl]oxane

C13H20F6O2 — CID 118217396

IUPAC4-[[1,1,1-trifluoro-3,3-dimethyl-2-(trifluoromethyl)butan-2-yl]oxymethyl]oxane
SMILESCC(C)(C)C(OCC1CCOCC1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H20F6O2/c1-10(2,3)11(12(14,15)16,13(17,18)19)21-8-9-4-6-20-7-5-9/h9H,4-8H2,1-3H3
InChIKeyQURLJTAYGFBQFB-UHFFFAOYSA-N
MW322.29 g/mol
LogP4.34
Rot. Bonds3

About 4-[[1,1,1-trifluoro-3,3-dimethyl-2-(trifluoromethyl)butan-2-yl]oxymethyl]oxane

4-[[1,1,1-trifluoro-3,3-dimethyl-2-(trifluoromethyl)butan-2-yl]oxymethyl]oxane (PubChem CID 118217396) has the molecular formula C13H20F6O2 and a molecular weight of 322.29 g/mol. Its IUPAC name is 4-[[1,1,1-trifluoro-3,3-dimethyl-2-(trifluoromethyl)butan-2-yl]oxymethyl]oxane.

Molecular Properties

Compound Name4-[[1,1,1-trifluoro-3,3-dimethyl-2-(trifluoromethyl)butan-2-yl]oxymethyl]oxane
PubChem CID118217396
Molecular FormulaC13H20F6O2
Molecular Weight322.29 g/mol
Exact Mass322.14
IUPAC Name4-[[1,1,1-trifluoro-3,3-dimethyl-2-(trifluoromethyl)butan-2-yl]oxymethyl]oxane
SMILESCC(C)(C)C(OCC1CCOCC1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H20F6O2/c1-10(2,3)11(12(14,15)16,13(17,18)19)21-8-9-4-6-20-7-5-9/h9H,4-8H2,1-3H3
InChIKeyQURLJTAYGFBQFB-UHFFFAOYSA-N
XLogP4.34
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[[1,1,1-trifluoro-3,3-dimethyl-2-(trifluoromethyl)butan-2-yl]oxymethyl]oxane?
The IUPAC name of 4-[[1,1,1-trifluoro-3,3-dimethyl-2-(trifluoromethyl)butan-2-yl]oxymethyl]oxane (CID 118217396) is 4-[[1,1,1-trifluoro-3,3-dimethyl-2-(trifluoromethyl)butan-2-yl]oxymethyl]oxane.
What is the SMILES notation for 4-[[1,1,1-trifluoro-3,3-dimethyl-2-(trifluoromethyl)butan-2-yl]oxymethyl]oxane?
The canonical SMILES for 4-[[1,1,1-trifluoro-3,3-dimethyl-2-(trifluoromethyl)butan-2-yl]oxymethyl]oxane is CC(C)(C)C(OCC1CCOCC1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4-[[1,1,1-trifluoro-3,3-dimethyl-2-(trifluoromethyl)butan-2-yl]oxymethyl]oxane?
The InChIKey is QURLJTAYGFBQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F6O2/c1-10(2,3)11(12(14,15)16,13(17,18)19)21-8-9-4-6-20-7-5-9/h9H,4-8H2,1-3H3.
What are the key properties of 4-[[1,1,1-trifluoro-3,3-dimethyl-2-(trifluoromethyl)butan-2-yl]oxymethyl]oxane?
4-[[1,1,1-trifluoro-3,3-dimethyl-2-(trifluoromethyl)butan-2-yl]oxymethyl]oxane has a molecular weight of 322.29 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1,1,1-trifluoro-3,3-dimethyl-2-(trifluoromethyl)butan-2-yl]oxymethyl]oxane is sourced from PubChem (CID 118217396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).