5-(4-methylcyclohexyl)-2-(4,5,6-trifluorohexan-2-yl)-1,3-dioxane

C17H29F3O2 — CID 89288731

IUPAC5-(4-methylcyclohexyl)-2-(4,5,6-trifluorohexan-2-yl)-1,3-dioxane
SMILESCC1CCC(C2COC(C(C)CC(F)C(F)CF)OC2)CC1
InChIInChI=1S/C17H29F3O2/c1-11-3-5-13(6-4-11)14-9-21-17(22-10-14)12(2)7-15(19)16(20)8-18/h11-17H,3-10H2,1-2H3
InChIKeyXYSGBHLYIFZZOD-UHFFFAOYSA-N
MW322.41 g/mol
LogP4.47
Rot. Bonds6

About 5-(4-methylcyclohexyl)-2-(4,5,6-trifluorohexan-2-yl)-1,3-dioxane

5-(4-methylcyclohexyl)-2-(4,5,6-trifluorohexan-2-yl)-1,3-dioxane (PubChem CID 89288731) has the molecular formula C17H29F3O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 5-(4-methylcyclohexyl)-2-(4,5,6-trifluorohexan-2-yl)-1,3-dioxane.

Molecular Properties

Compound Name5-(4-methylcyclohexyl)-2-(4,5,6-trifluorohexan-2-yl)-1,3-dioxane
PubChem CID89288731
Molecular FormulaC17H29F3O2
Molecular Weight322.41 g/mol
Exact Mass322.21
IUPAC Name5-(4-methylcyclohexyl)-2-(4,5,6-trifluorohexan-2-yl)-1,3-dioxane
SMILESCC1CCC(C2COC(C(C)CC(F)C(F)CF)OC2)CC1
InChIInChI=1S/C17H29F3O2/c1-11-3-5-13(6-4-11)14-9-21-17(22-10-14)12(2)7-15(19)16(20)8-18/h11-17H,3-10H2,1-2H3
InChIKeyXYSGBHLYIFZZOD-UHFFFAOYSA-N
XLogP4.47
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylcyclohexyl)-2-(4,5,6-trifluorohexan-2-yl)-1,3-dioxane?
The IUPAC name of 5-(4-methylcyclohexyl)-2-(4,5,6-trifluorohexan-2-yl)-1,3-dioxane (CID 89288731) is 5-(4-methylcyclohexyl)-2-(4,5,6-trifluorohexan-2-yl)-1,3-dioxane.
What is the SMILES notation for 5-(4-methylcyclohexyl)-2-(4,5,6-trifluorohexan-2-yl)-1,3-dioxane?
The canonical SMILES for 5-(4-methylcyclohexyl)-2-(4,5,6-trifluorohexan-2-yl)-1,3-dioxane is CC1CCC(C2COC(C(C)CC(F)C(F)CF)OC2)CC1.
What is the InChIKey of 5-(4-methylcyclohexyl)-2-(4,5,6-trifluorohexan-2-yl)-1,3-dioxane?
The InChIKey is XYSGBHLYIFZZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29F3O2/c1-11-3-5-13(6-4-11)14-9-21-17(22-10-14)12(2)7-15(19)16(20)8-18/h11-17H,3-10H2,1-2H3.
What are the key properties of 5-(4-methylcyclohexyl)-2-(4,5,6-trifluorohexan-2-yl)-1,3-dioxane?
5-(4-methylcyclohexyl)-2-(4,5,6-trifluorohexan-2-yl)-1,3-dioxane has a molecular weight of 322.41 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylcyclohexyl)-2-(4,5,6-trifluorohexan-2-yl)-1,3-dioxane is sourced from PubChem (CID 89288731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).