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

C19H15F7O3 — CID 123772014

IUPAC2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-ethyl-1,3-dioxane
SMILESCCC1COC(c2cc(F)c(C(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2)OC1
InChIInChI=1S/C19H15F7O3/c1-2-9-7-27-18(28-8-9)10-3-12(20)16(13(21)4-10)19(25,26)29-11-5-14(22)17(24)15(23)6-11/h3-6,9,18H,2,7-8H2,1H3
InChIKeyNIYDBCXSPAWJFP-UHFFFAOYSA-N
MW424.31 g/mol
LogP5.58
Rot. Bonds5

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

2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-ethyl-1,3-dioxane (PubChem CID 123772014) has the molecular formula C19H15F7O3 and a molecular weight of 424.31 g/mol. Its IUPAC name is 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-ethyl-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-ethyl-1,3-dioxane
PubChem CID123772014
Molecular FormulaC19H15F7O3
Molecular Weight424.31 g/mol
Exact Mass424.09
IUPAC Name2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-ethyl-1,3-dioxane
SMILESCCC1COC(c2cc(F)c(C(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2)OC1
InChIInChI=1S/C19H15F7O3/c1-2-9-7-27-18(28-8-9)10-3-12(20)16(13(21)4-10)19(25,26)29-11-5-14(22)17(24)15(23)6-11/h3-6,9,18H,2,7-8H2,1H3
InChIKeyNIYDBCXSPAWJFP-UHFFFAOYSA-N
XLogP5.58
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.31
LogP ≤ 55.58
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-ethyl-1,3-dioxane?
The IUPAC name of 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-ethyl-1,3-dioxane (CID 123772014) is 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-ethyl-1,3-dioxane.
What is the SMILES notation for 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-ethyl-1,3-dioxane?
The canonical SMILES for 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-ethyl-1,3-dioxane is CCC1COC(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-ethyl-1,3-dioxane?
The InChIKey is NIYDBCXSPAWJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F7O3/c1-2-9-7-27-18(28-8-9)10-3-12(20)16(13(21)4-10)19(25,26)29-11-5-14(22)17(24)15(23)6-11/h3-6,9,18H,2,7-8H2,1H3.
What are the key properties of 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-ethyl-1,3-dioxane?
2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-ethyl-1,3-dioxane has a molecular weight of 424.31 g/mol, XLogP of 5.58, 5 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-ethyl-1,3-dioxane is sourced from PubChem (CID 123772014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).