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

C24H34F8O3 — CID 126547986

IUPAC2-[4-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]-3-fluorocyclohexyl]-5-methyl-1,3-dioxane
SMILESCC1COC(C2CCC(C3CC(F)C(C(F)(F)OC4CC(F)C(F)C(F)C4)C(F)C3)C(F)C2)OC1
InChIInChI=1S/C24H34F8O3/c1-11-9-33-23(34-10-11)12-2-3-15(16(25)4-12)13-5-17(26)21(18(27)6-13)24(31,32)35-14-7-19(28)22(30)20(29)8-14/h11-23H,2-10H2,1H3
InChIKeyBSPBLUGKWOMLJR-UHFFFAOYSA-N
MW522.52 g/mol
LogP6.24
Rot. Bonds5

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

2-[4-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]-3-fluorocyclohexyl]-5-methyl-1,3-dioxane (PubChem CID 126547986) has the molecular formula C24H34F8O3 and a molecular weight of 522.52 g/mol. Its IUPAC name is 2-[4-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]-3-fluorocyclohexyl]-5-methyl-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]-3-fluorocyclohexyl]-5-methyl-1,3-dioxane
PubChem CID126547986
Molecular FormulaC24H34F8O3
Molecular Weight522.52 g/mol
Exact Mass522.24
IUPAC Name2-[4-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]-3-fluorocyclohexyl]-5-methyl-1,3-dioxane
SMILESCC1COC(C2CCC(C3CC(F)C(C(F)(F)OC4CC(F)C(F)C(F)C4)C(F)C3)C(F)C2)OC1
InChIInChI=1S/C24H34F8O3/c1-11-9-33-23(34-10-11)12-2-3-15(16(25)4-12)13-5-17(26)21(18(27)6-13)24(31,32)35-14-7-19(28)22(30)20(29)8-14/h11-23H,2-10H2,1H3
InChIKeyBSPBLUGKWOMLJR-UHFFFAOYSA-N
XLogP6.24
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.52
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]-3-fluorocyclohexyl]-5-methyl-1,3-dioxane?
The IUPAC name of 2-[4-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]-3-fluorocyclohexyl]-5-methyl-1,3-dioxane (CID 126547986) is 2-[4-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]-3-fluorocyclohexyl]-5-methyl-1,3-dioxane.
What is the SMILES notation for 2-[4-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]-3-fluorocyclohexyl]-5-methyl-1,3-dioxane?
The canonical SMILES for 2-[4-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]-3-fluorocyclohexyl]-5-methyl-1,3-dioxane is CC1COC(C2CCC(C3CC(F)C(C(F)(F)OC4CC(F)C(F)C(F)C4)C(F)C3)C(F)C2)OC1.
What is the InChIKey of 2-[4-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]-3-fluorocyclohexyl]-5-methyl-1,3-dioxane?
The InChIKey is BSPBLUGKWOMLJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34F8O3/c1-11-9-33-23(34-10-11)12-2-3-15(16(25)4-12)13-5-17(26)21(18(27)6-13)24(31,32)35-14-7-19(28)22(30)20(29)8-14/h11-23H,2-10H2,1H3.
What are the key properties of 2-[4-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]-3-fluorocyclohexyl]-5-methyl-1,3-dioxane?
2-[4-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]-3-fluorocyclohexyl]-5-methyl-1,3-dioxane has a molecular weight of 522.52 g/mol, XLogP of 6.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]-3-fluorocyclohexyl]-5-methyl-1,3-dioxane is sourced from PubChem (CID 126547986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).