2-(3-methylbutyl)-4,6-bis(trifluoromethyl)-1,3-dioxane

C11H16F6O2 — CID 21029069

IUPAC2-(3-methylbutyl)-4,6-bis(trifluoromethyl)-1,3-dioxane
SMILESCC(C)CCC1OC(C(F)(F)F)CC(C(F)(F)F)O1
InChIInChI=1S/C11H16F6O2/c1-6(2)3-4-9-18-7(10(12,13)14)5-8(19-9)11(15,16)17/h6-9H,3-5H2,1-2H3
InChIKeyNBUOMSGDVOZTMT-UHFFFAOYSA-N
MW294.24 g/mol
LogP4.05
Rot. Bonds3

About 2-(3-methylbutyl)-4,6-bis(trifluoromethyl)-1,3-dioxane

2-(3-methylbutyl)-4,6-bis(trifluoromethyl)-1,3-dioxane (PubChem CID 21029069) has the molecular formula C11H16F6O2 and a molecular weight of 294.24 g/mol. Its IUPAC name is 2-(3-methylbutyl)-4,6-bis(trifluoromethyl)-1,3-dioxane.

Molecular Properties

Compound Name2-(3-methylbutyl)-4,6-bis(trifluoromethyl)-1,3-dioxane
PubChem CID21029069
Molecular FormulaC11H16F6O2
Molecular Weight294.24 g/mol
Exact Mass294.11
IUPAC Name2-(3-methylbutyl)-4,6-bis(trifluoromethyl)-1,3-dioxane
SMILESCC(C)CCC1OC(C(F)(F)F)CC(C(F)(F)F)O1
InChIInChI=1S/C11H16F6O2/c1-6(2)3-4-9-18-7(10(12,13)14)5-8(19-9)11(15,16)17/h6-9H,3-5H2,1-2H3
InChIKeyNBUOMSGDVOZTMT-UHFFFAOYSA-N
XLogP4.05
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.24
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-Fluoro-2,2-dimethyl-4-propyl-5-(trifluoromethyl)-1,3-dioxane
CID 14594620
2-(2-Fluoroethyl)-5-propyl-1,3-dioxane
CID 18344149
2-[1,1,1-Trifluoro-4-methyl-2-(trifluoromethyl)hexan-2-yl]oxyoxane
CID 20756281
4-Ethyl-6-methyl-2-(3,3,3-trifluoropropyl)-1,3-dioxane
CID 21353338
2-(1,1-Difluoroethyl)-4,4,5,6,6-pentafluoro-5-(1,1,2,2,3-pentafluoropropyl)-1,3-dioxane
CID 57548609
4-Methyl-5-propan-2-yl-2,2-bis(trifluoromethyl)-1,3-dioxane
CID 59893365
2-[1,1,1-Trifluoro-2-(trifluoromethyl)pentan-2-yl]oxyoxane
CID 89298258
1,1,1-Trifluoro-2-(1-methoxyethoxymethyl)pentane
CID 89901075
4-Methyl-1-[3,3,3-trifluoro-1-(4-methylpentoxy)propoxy]pentane
CID 140066397
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
2,5-Dimethyl-4-(trifluoromethyl)-1,3-dioxane
CID 171761982

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutyl)-4,6-bis(trifluoromethyl)-1,3-dioxane?
The IUPAC name of 2-(3-methylbutyl)-4,6-bis(trifluoromethyl)-1,3-dioxane (CID 21029069) is 2-(3-methylbutyl)-4,6-bis(trifluoromethyl)-1,3-dioxane.
What is the SMILES notation for 2-(3-methylbutyl)-4,6-bis(trifluoromethyl)-1,3-dioxane?
The canonical SMILES for 2-(3-methylbutyl)-4,6-bis(trifluoromethyl)-1,3-dioxane is CC(C)CCC1OC(C(F)(F)F)CC(C(F)(F)F)O1.
What is the InChIKey of 2-(3-methylbutyl)-4,6-bis(trifluoromethyl)-1,3-dioxane?
The InChIKey is NBUOMSGDVOZTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F6O2/c1-6(2)3-4-9-18-7(10(12,13)14)5-8(19-9)11(15,16)17/h6-9H,3-5H2,1-2H3.
What are the key properties of 2-(3-methylbutyl)-4,6-bis(trifluoromethyl)-1,3-dioxane?
2-(3-methylbutyl)-4,6-bis(trifluoromethyl)-1,3-dioxane has a molecular weight of 294.24 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutyl)-4,6-bis(trifluoromethyl)-1,3-dioxane is sourced from PubChem (CID 21029069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).