2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane

C22H21F7O3 — CID 118857932

IUPAC2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane
SMILESCCCCCC1COC(c2cc(F)c(C(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2)OC1
InChIInChI=1S/C22H21F7O3/c1-2-3-4-5-12-10-30-21(31-11-12)13-6-15(23)19(16(24)7-13)22(28,29)32-14-8-17(25)20(27)18(26)9-14/h6-9,12,21H,2-5,10-11H2,1H3
InChIKeyYNYOMYIJCBSJLM-UHFFFAOYSA-N
MW466.39 g/mol
LogP6.75
Rot. Bonds8

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

2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane (PubChem CID 118857932) has the molecular formula C22H21F7O3 and a molecular weight of 466.39 g/mol. Its IUPAC name is 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane
PubChem CID118857932
Molecular FormulaC22H21F7O3
Molecular Weight466.39 g/mol
Exact Mass466.14
IUPAC Name2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane
SMILESCCCCCC1COC(c2cc(F)c(C(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2)OC1
InChIInChI=1S/C22H21F7O3/c1-2-3-4-5-12-10-30-21(31-11-12)13-6-15(23)19(16(24)7-13)22(28,29)32-14-8-17(25)20(27)18(26)9-14/h6-9,12,21H,2-5,10-11H2,1H3
InChIKeyYNYOMYIJCBSJLM-UHFFFAOYSA-N
XLogP6.75
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.39
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane?
The IUPAC name of 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane (CID 118857932) is 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane.
What is the SMILES notation for 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane?
The canonical SMILES for 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane is CCCCCC1COC(c2cc(F)c(C(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2)OC1.
What is the InChIKey of 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane?
The InChIKey is YNYOMYIJCBSJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F7O3/c1-2-3-4-5-12-10-30-21(31-11-12)13-6-15(23)19(16(24)7-13)22(28,29)32-14-8-17(25)20(27)18(26)9-14/h6-9,12,21H,2-5,10-11H2,1H3.
What are the key properties of 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane?
2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane has a molecular weight of 466.39 g/mol, XLogP of 6.75, 8 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]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane is sourced from PubChem (CID 118857932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).