2-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]-5-(4-methylcyclohexyl)-1,3-dioxane;molecular hydrogen;dihydrate

C24H41F7O5 — CID 159305934

About 2-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]-5-(4-methylcyclohexyl)-1,3-dioxane;molecular hydrogen;dihydrate

2-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]-5-(4-methylcyclohexyl)-1,3-dioxane;molecular hydrogen;dihydrate (PubChem CID 159305934) has the molecular formula C24H41F7O5 and a molecular weight of 542.57 g/mol. Its IUPAC name is 2-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]-5-(4-methylcyclohexyl)-1,3-dioxane;molecular hydrogen;dihydrate.

Molecular Properties

• Compound Name: 2-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]-5-(4-methylcyclohexyl)-1,3-dioxane;molecular hydrogen;dihydrate
• PubChem CID: 159305934
• Molecular Formula: C24H41F7O5
• Molecular Weight: 542.57 g/mol
• Exact Mass: 542.28
• IUPAC Name: 2-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]-5-(4-methylcyclohexyl)-1,3-dioxane;molecular hydrogen;dihydrate
• SMILES: CC1CCC(C2COC(C3CC(F)C(C(F)(F)OC4CC(F)C(F)C(F)C4)C(F)C3)OC2)CC1.O.O.[H][H]
• InChI: InChI=1S/C24H35F7O3.2H2O.H2/c1-12-2-4-13(5-3-12)15-10-32-23(33-11-15)14-6-17(25)21(18(26)7-14)24(30,31)34-16-8-19(27)22(29)20(28)9-16;;;/h12-23H,2-11H2,1H3;2*1H2;1H
• InChIKey: LOWIELBKGZVZRO-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 90.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.57
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]-5-(4-methylcyclohexyl)-1,3-dioxane;molecular hydrogen;dihydrate?

The IUPAC name of 2-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]-5-(4-methylcyclohexyl)-1,3-dioxane;molecular hydrogen;dihydrate (CID 159305934) is 2-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]-5-(4-methylcyclohexyl)-1,3-dioxane;molecular hydrogen;dihydrate.

What is the SMILES notation for 2-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]-5-(4-methylcyclohexyl)-1,3-dioxane;molecular hydrogen;dihydrate?

The canonical SMILES for 2-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]-5-(4-methylcyclohexyl)-1,3-dioxane;molecular hydrogen;dihydrate is CC1CCC(C2COC(C3CC(F)C(C(F)(F)OC4CC(F)C(F)C(F)C4)C(F)C3)OC2)CC1.O.O.[H][H].

What is the InChIKey of 2-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]-5-(4-methylcyclohexyl)-1,3-dioxane;molecular hydrogen;dihydrate?

The InChIKey is LOWIELBKGZVZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35F7O3.2H2O.H2/c1-12-2-4-13(5-3-12)15-10-32-23(33-11-15)14-6-17(25)21(18(26)7-14)24(30,31)34-16-8-19(27)22(29)20(28)9-16;;;/h12-23H,2-11H2,1H3;2*1H2;1H.

What are the key properties of 2-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]-5-(4-methylcyclohexyl)-1,3-dioxane;molecular hydrogen;dihydrate?

2-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]-5-(4-methylcyclohexyl)-1,3-dioxane;molecular hydrogen;dihydrate has a molecular weight of 542.57 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]-5-(4-methylcyclohexyl)-1,3-dioxane;molecular hydrogen;dihydrate is sourced from PubChem (CID 159305934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).