3-ethyl-3-[[3-[(3-ethyloxetan-3-yl)methoxymethyl]-2,4,5,6-tetrafluorophenyl]methoxymethyl]oxetane

C20H26F4O4 — CID 58895076

IUPAC3-ethyl-3-[[3-[(3-ethyloxetan-3-yl)methoxymethyl]-2,4,5,6-tetrafluorophenyl]methoxymethyl]oxetane
SMILESCCC1(COCc2c(F)c(F)c(F)c(COCC3(CC)COC3)c2F)COC1
InChIInChI=1S/C20H26F4O4/c1-3-19(9-27-10-19)7-25-5-13-15(21)14(17(23)18(24)16(13)22)6-26-8-20(4-2)11-28-12-20/h3-12H2,1-2H3
InChIKeyFWABTFRODAGTBQ-UHFFFAOYSA-N
MW406.42 g/mol
LogP4.13
Rot. Bonds10

About 3-ethyl-3-[[3-[(3-ethyloxetan-3-yl)methoxymethyl]-2,4,5,6-tetrafluorophenyl]methoxymethyl]oxetane

3-ethyl-3-[[3-[(3-ethyloxetan-3-yl)methoxymethyl]-2,4,5,6-tetrafluorophenyl]methoxymethyl]oxetane (PubChem CID 58895076) has the molecular formula C20H26F4O4 and a molecular weight of 406.42 g/mol. Its IUPAC name is 3-ethyl-3-[[3-[(3-ethyloxetan-3-yl)methoxymethyl]-2,4,5,6-tetrafluorophenyl]methoxymethyl]oxetane.

Molecular Properties

Compound Name3-ethyl-3-[[3-[(3-ethyloxetan-3-yl)methoxymethyl]-2,4,5,6-tetrafluorophenyl]methoxymethyl]oxetane
PubChem CID58895076
Molecular FormulaC20H26F4O4
Molecular Weight406.42 g/mol
Exact Mass406.18
IUPAC Name3-ethyl-3-[[3-[(3-ethyloxetan-3-yl)methoxymethyl]-2,4,5,6-tetrafluorophenyl]methoxymethyl]oxetane
SMILESCCC1(COCc2c(F)c(F)c(F)c(COCC3(CC)COC3)c2F)COC1
InChIInChI=1S/C20H26F4O4/c1-3-19(9-27-10-19)7-25-5-13-15(21)14(17(23)18(24)16(13)22)6-26-8-20(4-2)11-28-12-20/h3-12H2,1-2H3
InChIKeyFWABTFRODAGTBQ-UHFFFAOYSA-N
XLogP4.13
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-[[3-[(3-ethyloxetan-3-yl)methoxymethyl]-2,4,5,6-tetrafluorophenyl]methoxymethyl]oxetane?
The IUPAC name of 3-ethyl-3-[[3-[(3-ethyloxetan-3-yl)methoxymethyl]-2,4,5,6-tetrafluorophenyl]methoxymethyl]oxetane (CID 58895076) is 3-ethyl-3-[[3-[(3-ethyloxetan-3-yl)methoxymethyl]-2,4,5,6-tetrafluorophenyl]methoxymethyl]oxetane.
What is the SMILES notation for 3-ethyl-3-[[3-[(3-ethyloxetan-3-yl)methoxymethyl]-2,4,5,6-tetrafluorophenyl]methoxymethyl]oxetane?
The canonical SMILES for 3-ethyl-3-[[3-[(3-ethyloxetan-3-yl)methoxymethyl]-2,4,5,6-tetrafluorophenyl]methoxymethyl]oxetane is CCC1(COCc2c(F)c(F)c(F)c(COCC3(CC)COC3)c2F)COC1.
What is the InChIKey of 3-ethyl-3-[[3-[(3-ethyloxetan-3-yl)methoxymethyl]-2,4,5,6-tetrafluorophenyl]methoxymethyl]oxetane?
The InChIKey is FWABTFRODAGTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F4O4/c1-3-19(9-27-10-19)7-25-5-13-15(21)14(17(23)18(24)16(13)22)6-26-8-20(4-2)11-28-12-20/h3-12H2,1-2H3.
What are the key properties of 3-ethyl-3-[[3-[(3-ethyloxetan-3-yl)methoxymethyl]-2,4,5,6-tetrafluorophenyl]methoxymethyl]oxetane?
3-ethyl-3-[[3-[(3-ethyloxetan-3-yl)methoxymethyl]-2,4,5,6-tetrafluorophenyl]methoxymethyl]oxetane has a molecular weight of 406.42 g/mol, XLogP of 4.13, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-[[3-[(3-ethyloxetan-3-yl)methoxymethyl]-2,4,5,6-tetrafluorophenyl]methoxymethyl]oxetane is sourced from PubChem (CID 58895076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).