2-[2-[4-(3,5-difluoro-4-methylphenyl)cyclohexyl]-1,1-difluoroethyl]-5-propyl-1,3-dioxane

C22H30F4O2 — CID 18344126

IUPAC2-[2-[4-(3,5-difluoro-4-methylphenyl)cyclohexyl]-1,1-difluoroethyl]-5-propyl-1,3-dioxane
SMILESCCCC1COC(C(F)(F)CC2CCC(c3cc(F)c(C)c(F)c3)CC2)OC1
InChIInChI=1S/C22H30F4O2/c1-3-4-16-12-27-21(28-13-16)22(25,26)11-15-5-7-17(8-6-15)18-9-19(23)14(2)20(24)10-18/h9-10,15-17,21H,3-8,11-13H2,1-2H3
InChIKeyLICNYYILUZVJDR-UHFFFAOYSA-N
MW402.47 g/mol
LogP6.36
Rot. Bonds6

About 2-[2-[4-(3,5-difluoro-4-methylphenyl)cyclohexyl]-1,1-difluoroethyl]-5-propyl-1,3-dioxane

2-[2-[4-(3,5-difluoro-4-methylphenyl)cyclohexyl]-1,1-difluoroethyl]-5-propyl-1,3-dioxane (PubChem CID 18344126) has the molecular formula C22H30F4O2 and a molecular weight of 402.47 g/mol. Its IUPAC name is 2-[2-[4-(3,5-difluoro-4-methylphenyl)cyclohexyl]-1,1-difluoroethyl]-5-propyl-1,3-dioxane.

Molecular Properties

Compound Name2-[2-[4-(3,5-difluoro-4-methylphenyl)cyclohexyl]-1,1-difluoroethyl]-5-propyl-1,3-dioxane
PubChem CID18344126
Molecular FormulaC22H30F4O2
Molecular Weight402.47 g/mol
Exact Mass402.22
IUPAC Name2-[2-[4-(3,5-difluoro-4-methylphenyl)cyclohexyl]-1,1-difluoroethyl]-5-propyl-1,3-dioxane
SMILESCCCC1COC(C(F)(F)CC2CCC(c3cc(F)c(C)c(F)c3)CC2)OC1
InChIInChI=1S/C22H30F4O2/c1-3-4-16-12-27-21(28-13-16)22(25,26)11-15-5-7-17(8-6-15)18-9-19(23)14(2)20(24)10-18/h9-10,15-17,21H,3-8,11-13H2,1-2H3
InChIKeyLICNYYILUZVJDR-UHFFFAOYSA-N
XLogP6.36
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.47
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(3,5-difluoro-4-methylphenyl)cyclohexyl]-1,1-difluoroethyl]-5-propyl-1,3-dioxane?
The IUPAC name of 2-[2-[4-(3,5-difluoro-4-methylphenyl)cyclohexyl]-1,1-difluoroethyl]-5-propyl-1,3-dioxane (CID 18344126) is 2-[2-[4-(3,5-difluoro-4-methylphenyl)cyclohexyl]-1,1-difluoroethyl]-5-propyl-1,3-dioxane.
What is the SMILES notation for 2-[2-[4-(3,5-difluoro-4-methylphenyl)cyclohexyl]-1,1-difluoroethyl]-5-propyl-1,3-dioxane?
The canonical SMILES for 2-[2-[4-(3,5-difluoro-4-methylphenyl)cyclohexyl]-1,1-difluoroethyl]-5-propyl-1,3-dioxane is CCCC1COC(C(F)(F)CC2CCC(c3cc(F)c(C)c(F)c3)CC2)OC1.
What is the InChIKey of 2-[2-[4-(3,5-difluoro-4-methylphenyl)cyclohexyl]-1,1-difluoroethyl]-5-propyl-1,3-dioxane?
The InChIKey is LICNYYILUZVJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F4O2/c1-3-4-16-12-27-21(28-13-16)22(25,26)11-15-5-7-17(8-6-15)18-9-19(23)14(2)20(24)10-18/h9-10,15-17,21H,3-8,11-13H2,1-2H3.
What are the key properties of 2-[2-[4-(3,5-difluoro-4-methylphenyl)cyclohexyl]-1,1-difluoroethyl]-5-propyl-1,3-dioxane?
2-[2-[4-(3,5-difluoro-4-methylphenyl)cyclohexyl]-1,1-difluoroethyl]-5-propyl-1,3-dioxane has a molecular weight of 402.47 g/mol, XLogP of 6.36, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(3,5-difluoro-4-methylphenyl)cyclohexyl]-1,1-difluoroethyl]-5-propyl-1,3-dioxane is sourced from PubChem (CID 18344126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).