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

C20H17F7O3 — CID 20653935

IUPAC2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-propyl-1,3-dioxane
SMILESCCCC1COC(c2cc(F)c(C(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2)OC1
InChIInChI=1S/C20H17F7O3/c1-2-3-10-8-28-19(29-9-10)11-4-13(21)17(14(22)5-11)20(26,27)30-12-6-15(23)18(25)16(24)7-12/h4-7,10,19H,2-3,8-9H2,1H3
InChIKeyUGOWFGHCPJGZLF-UHFFFAOYSA-N
MW438.34 g/mol
LogP5.97
Rot. Bonds6

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

2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-propyl-1,3-dioxane (PubChem CID 20653935) has the molecular formula C20H17F7O3 and a molecular weight of 438.34 g/mol. Its IUPAC name is 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-propyl-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-propyl-1,3-dioxane
PubChem CID20653935
Molecular FormulaC20H17F7O3
Molecular Weight438.34 g/mol
Exact Mass438.11
IUPAC Name2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-propyl-1,3-dioxane
SMILESCCCC1COC(c2cc(F)c(C(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2)OC1
InChIInChI=1S/C20H17F7O3/c1-2-3-10-8-28-19(29-9-10)11-4-13(21)17(14(22)5-11)20(26,27)30-12-6-15(23)18(25)16(24)7-12/h4-7,10,19H,2-3,8-9H2,1H3
InChIKeyUGOWFGHCPJGZLF-UHFFFAOYSA-N
XLogP5.97
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.34
LogP ≤ 55.97
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]-3,5-difluorophenyl]-5-propyl-1,3-dioxane?
The IUPAC name of 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-propyl-1,3-dioxane (CID 20653935) is 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-propyl-1,3-dioxane.
What is the SMILES notation for 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-propyl-1,3-dioxane?
The canonical SMILES for 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-propyl-1,3-dioxane is CCCC1COC(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-propyl-1,3-dioxane?
The InChIKey is UGOWFGHCPJGZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F7O3/c1-2-3-10-8-28-19(29-9-10)11-4-13(21)17(14(22)5-11)20(26,27)30-12-6-15(23)18(25)16(24)7-12/h4-7,10,19H,2-3,8-9H2,1H3.
What are the key properties of 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-propyl-1,3-dioxane?
2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-propyl-1,3-dioxane has a molecular weight of 438.34 g/mol, XLogP of 5.97, 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]-3,5-difluorophenyl]-5-propyl-1,3-dioxane is sourced from PubChem (CID 20653935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).