5-tert-butyl-4-methyl-2,2-bis(trifluoromethyl)-1,3-dioxane

C11H16F6O2 — CID 59942277

IUPAC5-tert-butyl-4-methyl-2,2-bis(trifluoromethyl)-1,3-dioxane
SMILESCC1OC(C(F)(F)F)(C(F)(F)F)OCC1C(C)(C)C
InChIInChI=1S/C11H16F6O2/c1-6-7(8(2,3)4)5-18-9(19-6,10(12,13)14)11(15,16)17/h6-7H,5H2,1-4H3
InChIKeyJHVSILRCQSANRE-UHFFFAOYSA-N
MW294.24 g/mol
LogP3.90
Rot. Bonds

About 5-tert-butyl-4-methyl-2,2-bis(trifluoromethyl)-1,3-dioxane

5-tert-butyl-4-methyl-2,2-bis(trifluoromethyl)-1,3-dioxane (PubChem CID 59942277) has the molecular formula C11H16F6O2 and a molecular weight of 294.24 g/mol. Its IUPAC name is 5-tert-butyl-4-methyl-2,2-bis(trifluoromethyl)-1,3-dioxane.

Molecular Properties

Compound Name5-tert-butyl-4-methyl-2,2-bis(trifluoromethyl)-1,3-dioxane
PubChem CID59942277
Molecular FormulaC11H16F6O2
Molecular Weight294.24 g/mol
Exact Mass294.11
IUPAC Name5-tert-butyl-4-methyl-2,2-bis(trifluoromethyl)-1,3-dioxane
SMILESCC1OC(C(F)(F)F)(C(F)(F)F)OCC1C(C)(C)C
InChIInChI=1S/C11H16F6O2/c1-6-7(8(2,3)4)5-18-9(19-6,10(12,13)14)11(15,16)17/h6-7H,5H2,1-4H3
InChIKeyJHVSILRCQSANRE-UHFFFAOYSA-N
XLogP3.90
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.24
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-Methyl-5-propan-2-yl-2,2-bis(trifluoromethyl)-1,3-dioxane
CID 59893365
5-Tert-butyl-2,4-dimethyl-2-(trifluoromethyl)-1,3-dioxane
CID 59893370
2,2-Bis(fluoromethyl)-5,5-di(propan-2-yl)-1,3-dioxane
CID 118175848
2-(2,3-Dimethylbutan-2-yl)-2-(2,2-dimethylpropyl)-4,4,6,6-tetrafluoro-1,3-dioxane
CID 129106148
2-Ethyl-2-(fluoromethyl)-5,5-di(propan-2-yl)-1,3-dioxane
CID 130187431
5-Ethyl-2,2-bis(fluoromethyl)-5-propan-2-yl-1,3-dioxane
CID 130196116
5,5-Difluoro-2,2-dimethyl-4-propan-2-yl-1,3-dioxane
CID 159796459
4-Tert-butyl-5,5-difluoro-2,2-dimethyl-1,3-dioxane
CID 159796461
2,2-Bis(fluoromethyl)-5-methyl-5-propan-2-yl-1,3-dioxane
CID 164087952
4-(Fluoromethyl)-2,2-dimethyl-5-propan-2-yl-1,3-dioxane
CID 167263940
(4R,5S)-5-fluoro-2,2-dimethyl-4-propan-2-yl-5-(trifluoromethyl)-1,3-dioxane
CID 102437060
(4R,5S)-4-tert-butyl-5-fluoro-2,2-dimethyl-5-(trifluoromethyl)-1,3-dioxane
CID 102437061

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-4-methyl-2,2-bis(trifluoromethyl)-1,3-dioxane?
The IUPAC name of 5-tert-butyl-4-methyl-2,2-bis(trifluoromethyl)-1,3-dioxane (CID 59942277) is 5-tert-butyl-4-methyl-2,2-bis(trifluoromethyl)-1,3-dioxane.
What is the SMILES notation for 5-tert-butyl-4-methyl-2,2-bis(trifluoromethyl)-1,3-dioxane?
The canonical SMILES for 5-tert-butyl-4-methyl-2,2-bis(trifluoromethyl)-1,3-dioxane is CC1OC(C(F)(F)F)(C(F)(F)F)OCC1C(C)(C)C.
What is the InChIKey of 5-tert-butyl-4-methyl-2,2-bis(trifluoromethyl)-1,3-dioxane?
The InChIKey is JHVSILRCQSANRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F6O2/c1-6-7(8(2,3)4)5-18-9(19-6,10(12,13)14)11(15,16)17/h6-7H,5H2,1-4H3.
What are the key properties of 5-tert-butyl-4-methyl-2,2-bis(trifluoromethyl)-1,3-dioxane?
5-tert-butyl-4-methyl-2,2-bis(trifluoromethyl)-1,3-dioxane has a molecular weight of 294.24 g/mol, XLogP of 3.90, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-4-methyl-2,2-bis(trifluoromethyl)-1,3-dioxane is sourced from PubChem (CID 59942277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).