2-methyl-3-(3,3,3-trifluoropropyl)-1,4-dioxane

C8H13F3O2 — CID 59741575

IUPAC2-methyl-3-(3,3,3-trifluoropropyl)-1,4-dioxane
SMILESCC1OCCOC1CCC(F)(F)F
InChIInChI=1S/C8H13F3O2/c1-6-7(13-5-4-12-6)2-3-8(9,10)11/h6-7H,2-5H2,1H3
InChIKeyIGSYKSNQXYDCEX-UHFFFAOYSA-N
MW198.18 g/mol
LogP2.13
Rot. Bonds2

About 2-methyl-3-(3,3,3-trifluoropropyl)-1,4-dioxane

2-methyl-3-(3,3,3-trifluoropropyl)-1,4-dioxane (PubChem CID 59741575) has the molecular formula C8H13F3O2 and a molecular weight of 198.18 g/mol. Its IUPAC name is 2-methyl-3-(3,3,3-trifluoropropyl)-1,4-dioxane.

Molecular Properties

Compound Name2-methyl-3-(3,3,3-trifluoropropyl)-1,4-dioxane
PubChem CID59741575
Molecular FormulaC8H13F3O2
Molecular Weight198.18 g/mol
Exact Mass198.09
IUPAC Name2-methyl-3-(3,3,3-trifluoropropyl)-1,4-dioxane
SMILESCC1OCCOC1CCC(F)(F)F
InChIInChI=1S/C8H13F3O2/c1-6-7(13-5-4-12-6)2-3-8(9,10)11/h6-7H,2-5H2,1H3
InChIKeyIGSYKSNQXYDCEX-UHFFFAOYSA-N
XLogP2.13
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.18
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,2-Bis(1-methyl-2,2,3,4,4,4-hexafluorobutoxy)-3,3,4,5,5,5-hexafluoropentane
CID 15425011
1-[1,1,2-Trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethoxy]hexane
CID 134921020
2-[1,1,3,3,3-Pentafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propyl]-1,4-dioxane
CID 162407680
2-(1,1,2,3,3,3-Hexafluoro-propyl)-[1,4]dioxane
CID 13271507
2-(2-Butan-2-yloxyethoxymethyl)-2,3,3,4,4,5,5,6,6-nonafluorooxane
CID 57689089
2-(2-Butoxy-3,3,3-trifluoropropoxy)hexane
CID 58185816
2-(3,3,4,4,5,5-Hexafluoropentyl)-3-methyl-1,4-dioxane
CID 59741553
3-[1,1,2,3,3,3-Hexafluoro-2-(fluoromethoxy)propoxy]hexane
CID 59874925
2-(Butoxymethyl)-5,5-difluorooxane
CID 71290460
1-(1,1,2,2-Tetrafluoro-2-propan-2-yloxyethoxy)pentane
CID 88485327
2-(1-Butan-2-yloxy-2-methoxyethyl)-2,3,3,4,4,5,5,6,6-nonafluorooxane
CID 88562008
4,4-Difluoro-1-(3-propan-2-yloxybutan-2-yloxy)hexane
CID 88975420

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(3,3,3-trifluoropropyl)-1,4-dioxane?
The IUPAC name of 2-methyl-3-(3,3,3-trifluoropropyl)-1,4-dioxane (CID 59741575) is 2-methyl-3-(3,3,3-trifluoropropyl)-1,4-dioxane.
What is the SMILES notation for 2-methyl-3-(3,3,3-trifluoropropyl)-1,4-dioxane?
The canonical SMILES for 2-methyl-3-(3,3,3-trifluoropropyl)-1,4-dioxane is CC1OCCOC1CCC(F)(F)F.
What is the InChIKey of 2-methyl-3-(3,3,3-trifluoropropyl)-1,4-dioxane?
The InChIKey is IGSYKSNQXYDCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3O2/c1-6-7(13-5-4-12-6)2-3-8(9,10)11/h6-7H,2-5H2,1H3.
What are the key properties of 2-methyl-3-(3,3,3-trifluoropropyl)-1,4-dioxane?
2-methyl-3-(3,3,3-trifluoropropyl)-1,4-dioxane has a molecular weight of 198.18 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(3,3,3-trifluoropropyl)-1,4-dioxane is sourced from PubChem (CID 59741575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).