2-[3,3-difluoro-3-(trifluoromethoxy)propyl]-3,5,6-trimethyl-1,4-dioxane

C11H17F5O3 — CID 59741560

IUPAC2-[3,3-difluoro-3-(trifluoromethoxy)propyl]-3,5,6-trimethyl-1,4-dioxane
SMILESCC1OC(C)C(CCC(F)(F)OC(F)(F)F)OC1C
InChIInChI=1S/C11H17F5O3/c1-6-7(2)18-9(8(3)17-6)4-5-10(12,13)19-11(14,15)16/h6-9H,4-5H2,1-3H3
InChIKeyCOPIKOAHACIKHZ-UHFFFAOYSA-N
MW292.24 g/mol
LogP3.48
Rot. Bonds4

About 2-[3,3-difluoro-3-(trifluoromethoxy)propyl]-3,5,6-trimethyl-1,4-dioxane

2-[3,3-difluoro-3-(trifluoromethoxy)propyl]-3,5,6-trimethyl-1,4-dioxane (PubChem CID 59741560) has the molecular formula C11H17F5O3 and a molecular weight of 292.24 g/mol. Its IUPAC name is 2-[3,3-difluoro-3-(trifluoromethoxy)propyl]-3,5,6-trimethyl-1,4-dioxane.

Molecular Properties

Compound Name2-[3,3-difluoro-3-(trifluoromethoxy)propyl]-3,5,6-trimethyl-1,4-dioxane
PubChem CID59741560
Molecular FormulaC11H17F5O3
Molecular Weight292.24 g/mol
Exact Mass292.11
IUPAC Name2-[3,3-difluoro-3-(trifluoromethoxy)propyl]-3,5,6-trimethyl-1,4-dioxane
SMILESCC1OC(C)C(CCC(F)(F)OC(F)(F)F)OC1C
InChIInChI=1S/C11H17F5O3/c1-6-7(2)18-9(8(3)17-6)4-5-10(12,13)19-11(14,15)16/h6-9H,4-5H2,1-3H3
InChIKeyCOPIKOAHACIKHZ-UHFFFAOYSA-N
XLogP3.48
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.24
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,3S,4S,5R,6R)-2-fluoro-3,4,5-trimethoxy-6-(methoxymethyl)tetrahydro-2H-pyran
CID 102323120
(2R,3R,4S,5R,6R)-2-fluoro-3,4,5-trimethoxy-6-(methoxymethyl)tetrahydropyran
CID 54512547
2-(2-Butan-2-yloxyethoxymethyl)-2,3,3,4,4,5,5,6,6-nonafluorooxane
CID 57689089
2-(Butoxymethyl)-5,5-difluorooxane
CID 71290460
2-(1-Butan-2-yloxy-2-methoxyethyl)-2,3,3,4,4,5-hexafluorooxolane
CID 88562007
2-(5,5,6,6,6-Pentafluorohexoxymethyl)oxane
CID 89576573
2-(4,4,5,5,5-Pentafluoropentoxymethyl)oxane
CID 89576574
2-(4,4,5,5,6,6,6-Heptafluorohexoxymethyl)oxane
CID 89576610
2-(2,2-Difluoropropoxymethyl)oxane
CID 118403396
(5S)-3,3-difluoro-5-(methoxymethyl)-2-methyloxolane;ethane;methoxymethane
CID 142299424
5-(2,2-Difluoroethoxy)-2,2-difluoro-1-propan-2-yloxyhexane
CID 156058335
(2S,3R,4S,5R,6R)-2-fluoro-3,4,5-trimethoxy-6-(methoxymethyl)tetrahydropyran
CID 102472747

Frequently Asked Questions

What is the IUPAC name of 2-[3,3-difluoro-3-(trifluoromethoxy)propyl]-3,5,6-trimethyl-1,4-dioxane?
The IUPAC name of 2-[3,3-difluoro-3-(trifluoromethoxy)propyl]-3,5,6-trimethyl-1,4-dioxane (CID 59741560) is 2-[3,3-difluoro-3-(trifluoromethoxy)propyl]-3,5,6-trimethyl-1,4-dioxane.
What is the SMILES notation for 2-[3,3-difluoro-3-(trifluoromethoxy)propyl]-3,5,6-trimethyl-1,4-dioxane?
The canonical SMILES for 2-[3,3-difluoro-3-(trifluoromethoxy)propyl]-3,5,6-trimethyl-1,4-dioxane is CC1OC(C)C(CCC(F)(F)OC(F)(F)F)OC1C.
What is the InChIKey of 2-[3,3-difluoro-3-(trifluoromethoxy)propyl]-3,5,6-trimethyl-1,4-dioxane?
The InChIKey is COPIKOAHACIKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F5O3/c1-6-7(2)18-9(8(3)17-6)4-5-10(12,13)19-11(14,15)16/h6-9H,4-5H2,1-3H3.
What are the key properties of 2-[3,3-difluoro-3-(trifluoromethoxy)propyl]-3,5,6-trimethyl-1,4-dioxane?
2-[3,3-difluoro-3-(trifluoromethoxy)propyl]-3,5,6-trimethyl-1,4-dioxane has a molecular weight of 292.24 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,3-difluoro-3-(trifluoromethoxy)propyl]-3,5,6-trimethyl-1,4-dioxane is sourced from PubChem (CID 59741560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).