2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-propyl-1,3-dioxane

C20H25F5O3 — CID 21057412

IUPAC2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-propyl-1,3-dioxane
SMILESCCCC1COC(C2CCC(C(F)(F)Oc3cc(F)c(F)c(F)c3)CC2)OC1
InChIInChI=1S/C20H25F5O3/c1-2-3-12-10-26-19(27-11-12)13-4-6-14(7-5-13)20(24,25)28-15-8-16(21)18(23)17(22)9-15/h8-9,12-14,19H,2-7,10-11H2,1H3
InChIKeyLLJXGHOYBQJBOX-UHFFFAOYSA-N
MW408.41 g/mol
LogP5.67
Rot. Bonds6

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

2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-propyl-1,3-dioxane (PubChem CID 21057412) has the molecular formula C20H25F5O3 and a molecular weight of 408.41 g/mol. Its IUPAC name is 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-propyl-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-propyl-1,3-dioxane
PubChem CID21057412
Molecular FormulaC20H25F5O3
Molecular Weight408.41 g/mol
Exact Mass408.17
IUPAC Name2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-propyl-1,3-dioxane
SMILESCCCC1COC(C2CCC(C(F)(F)Oc3cc(F)c(F)c(F)c3)CC2)OC1
InChIInChI=1S/C20H25F5O3/c1-2-3-12-10-26-19(27-11-12)13-4-6-14(7-5-13)20(24,25)28-15-8-16(21)18(23)17(22)9-15/h8-9,12-14,19H,2-7,10-11H2,1H3
InChIKeyLLJXGHOYBQJBOX-UHFFFAOYSA-N
XLogP5.67
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.41
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-propyl-1,3-dioxane?
The IUPAC name of 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-propyl-1,3-dioxane (CID 21057412) is 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-propyl-1,3-dioxane.
What is the SMILES notation for 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-propyl-1,3-dioxane?
The canonical SMILES for 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-propyl-1,3-dioxane is CCCC1COC(C2CCC(C(F)(F)Oc3cc(F)c(F)c(F)c3)CC2)OC1.
What is the InChIKey of 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-propyl-1,3-dioxane?
The InChIKey is LLJXGHOYBQJBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F5O3/c1-2-3-12-10-26-19(27-11-12)13-4-6-14(7-5-13)20(24,25)28-15-8-16(21)18(23)17(22)9-15/h8-9,12-14,19H,2-7,10-11H2,1H3.
What are the key properties of 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-propyl-1,3-dioxane?
2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-propyl-1,3-dioxane has a molecular weight of 408.41 g/mol, XLogP of 5.67, 6 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-trifluorophenoxy)methyl]cyclohexyl]-5-propyl-1,3-dioxane is sourced from PubChem (CID 21057412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).