2-ethoxy-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5,6-dimethyl-4-(trifluoromethyl)oxane

C13H16F10O2 — CID 59010328

IUPAC2-ethoxy-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5,6-dimethyl-4-(trifluoromethyl)oxane
SMILESCCOC1(C(F)(C(F)(F)F)C(F)(F)F)CC(C(F)(F)F)C(C)C(C)O1
InChIInChI=1S/C13H16F10O2/c1-4-24-9(11(17,12(18,19)20)13(21,22)23)5-8(10(14,15)16)6(2)7(3)25-9/h6-8H,4-5H2,1-3H3
InChIKeySUEAUIFZOUBQJQ-UHFFFAOYSA-N
MW394.25 g/mol
LogP5.18
Rot. Bonds3

About 2-ethoxy-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5,6-dimethyl-4-(trifluoromethyl)oxane

2-ethoxy-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5,6-dimethyl-4-(trifluoromethyl)oxane (PubChem CID 59010328) has the molecular formula C13H16F10O2 and a molecular weight of 394.25 g/mol. Its IUPAC name is 2-ethoxy-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5,6-dimethyl-4-(trifluoromethyl)oxane.

Molecular Properties

Compound Name2-ethoxy-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5,6-dimethyl-4-(trifluoromethyl)oxane
PubChem CID59010328
Molecular FormulaC13H16F10O2
Molecular Weight394.25 g/mol
Exact Mass394.10
IUPAC Name2-ethoxy-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5,6-dimethyl-4-(trifluoromethyl)oxane
SMILESCCOC1(C(F)(C(F)(F)F)C(F)(F)F)CC(C(F)(F)F)C(C)C(C)O1
InChIInChI=1S/C13H16F10O2/c1-4-24-9(11(17,12(18,19)20)13(21,22)23)5-8(10(14,15)16)6(2)7(3)25-9/h6-8H,4-5H2,1-3H3
InChIKeySUEAUIFZOUBQJQ-UHFFFAOYSA-N
XLogP5.18
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.25
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5,6-dimethyl-4-(trifluoromethyl)oxane?
The IUPAC name of 2-ethoxy-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5,6-dimethyl-4-(trifluoromethyl)oxane (CID 59010328) is 2-ethoxy-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5,6-dimethyl-4-(trifluoromethyl)oxane.
What is the SMILES notation for 2-ethoxy-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5,6-dimethyl-4-(trifluoromethyl)oxane?
The canonical SMILES for 2-ethoxy-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5,6-dimethyl-4-(trifluoromethyl)oxane is CCOC1(C(F)(C(F)(F)F)C(F)(F)F)CC(C(F)(F)F)C(C)C(C)O1.
What is the InChIKey of 2-ethoxy-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5,6-dimethyl-4-(trifluoromethyl)oxane?
The InChIKey is SUEAUIFZOUBQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F10O2/c1-4-24-9(11(17,12(18,19)20)13(21,22)23)5-8(10(14,15)16)6(2)7(3)25-9/h6-8H,4-5H2,1-3H3.
What are the key properties of 2-ethoxy-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5,6-dimethyl-4-(trifluoromethyl)oxane?
2-ethoxy-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5,6-dimethyl-4-(trifluoromethyl)oxane has a molecular weight of 394.25 g/mol, XLogP of 5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5,6-dimethyl-4-(trifluoromethyl)oxane is sourced from PubChem (CID 59010328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).