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

C24H35F7O3 — CID 89407831

IUPAC2-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]-5-(4-methylcyclohexyl)-1,3-dioxane
SMILESCC1CCC(C2COC(C3CC(F)C(C(F)(F)OC4CC(F)C(F)C(F)C4)C(F)C3)OC2)CC1
InChIInChI=1S/C24H35F7O3/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
InChIKeyVHMUBAXUABKWKZ-UHFFFAOYSA-N
MW504.53 g/mol
LogP6.29
Rot. Bonds5

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

2-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]-5-(4-methylcyclohexyl)-1,3-dioxane (PubChem CID 89407831) has the molecular formula C24H35F7O3 and a molecular weight of 504.53 g/mol. Its IUPAC name is 2-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]-5-(4-methylcyclohexyl)-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]-5-(4-methylcyclohexyl)-1,3-dioxane
PubChem CID89407831
Molecular FormulaC24H35F7O3
Molecular Weight504.53 g/mol
Exact Mass504.25
IUPAC Name2-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]-5-(4-methylcyclohexyl)-1,3-dioxane
SMILESCC1CCC(C2COC(C3CC(F)C(C(F)(F)OC4CC(F)C(F)C(F)C4)C(F)C3)OC2)CC1
InChIInChI=1S/C24H35F7O3/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
InChIKeyVHMUBAXUABKWKZ-UHFFFAOYSA-N
XLogP6.29
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.53
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-Difluoro-5-[4-(4-pentylcyclohexyl)cyclohexyl]-1,3-dioxane
CID 15389999
5-Fluoro-5-(4-pentylcyclohexyl)-2-(4-propylcyclohexyl)-1,3-dioxane
CID 17781232
2-(2-Fluoroethyl)-5-[4-(4-methylcyclohexyl)cyclohexyl]-1,3-dioxane
CID 18344137
2-(2-Fluoroethyl)-5-[4-(4-propylcyclohexyl)cyclohexyl]-1,3-dioxane
CID 18344139
2-[4-(2-Fluoroethyl)cyclohexyl]-5-(4-methylcyclohexyl)-1,3-dioxane
CID 18344175
2-[4-(2-Fluoroethyl)cyclohexyl]-5-(4-propylcyclohexyl)-1,3-dioxane
CID 18344177
2-[4-[4-(2-Fluoroethyl)cyclohexyl]cyclohexyl]-5-methyl-1,3-dioxane
CID 18344196
2-[4-[4-(2-Fluoroethyl)cyclohexyl]cyclohexyl]-5-propyl-1,3-dioxane
CID 18344199
2-[4-(4-Hexoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane
CID 19026516
2-[4-(4-Butylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane
CID 19026549
2-(4-Pentylcyclohexyl)-4-(4,4,4-trifluorobutyl)-1,3-dioxane
CID 19026560
2-[4-(4-Hexylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane
CID 19026582

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?
The IUPAC name of 2-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]-5-(4-methylcyclohexyl)-1,3-dioxane (CID 89407831) is 2-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]-5-(4-methylcyclohexyl)-1,3-dioxane.
What is the SMILES notation for 2-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]-5-(4-methylcyclohexyl)-1,3-dioxane?
The canonical SMILES for 2-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]-5-(4-methylcyclohexyl)-1,3-dioxane is CC1CCC(C2COC(C3CC(F)C(C(F)(F)OC4CC(F)C(F)C(F)C4)C(F)C3)OC2)CC1.
What is the InChIKey of 2-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]-5-(4-methylcyclohexyl)-1,3-dioxane?
The InChIKey is VHMUBAXUABKWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35F7O3/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.
What are the key properties of 2-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]-5-(4-methylcyclohexyl)-1,3-dioxane?
2-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]-5-(4-methylcyclohexyl)-1,3-dioxane has a molecular weight of 504.53 g/mol, XLogP of 6.29, 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 is sourced from PubChem (CID 89407831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).