2-ethoxy-3-(2,3,4,5,6-pentafluorophenoxy)cyclobutan-1-one

C12H9F5O3 — CID 104675174

IUPAC2-ethoxy-3-(2,3,4,5,6-pentafluorophenoxy)cyclobutan-1-one
SMILESCCOC1C(=O)CC1Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H9F5O3/c1-2-19-11-4(18)3-5(11)20-12-9(16)7(14)6(13)8(15)10(12)17/h5,11H,2-3H2,1H3
InChIKeyTVBSBVHXSMZYNZ-UHFFFAOYSA-N
MW296.19 g/mol
LogP2.51
Rot. Bonds4

About 2-ethoxy-3-(2,3,4,5,6-pentafluorophenoxy)cyclobutan-1-one

2-ethoxy-3-(2,3,4,5,6-pentafluorophenoxy)cyclobutan-1-one (PubChem CID 104675174) has the molecular formula C12H9F5O3 and a molecular weight of 296.19 g/mol. Its IUPAC name is 2-ethoxy-3-(2,3,4,5,6-pentafluorophenoxy)cyclobutan-1-one.

Molecular Properties

Compound Name2-ethoxy-3-(2,3,4,5,6-pentafluorophenoxy)cyclobutan-1-one
PubChem CID104675174
Molecular FormulaC12H9F5O3
Molecular Weight296.19 g/mol
Exact Mass296.05
IUPAC Name2-ethoxy-3-(2,3,4,5,6-pentafluorophenoxy)cyclobutan-1-one
SMILESCCOC1C(=O)CC1Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H9F5O3/c1-2-19-11-4(18)3-5(11)20-12-9(16)7(14)6(13)8(15)10(12)17/h5,11H,2-3H2,1H3
InChIKeyTVBSBVHXSMZYNZ-UHFFFAOYSA-N
XLogP2.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.19
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-ethoxy-3-(2,3,4,5,6-pentafluorophenoxy)cyclobutan-1-one?
The IUPAC name of 2-ethoxy-3-(2,3,4,5,6-pentafluorophenoxy)cyclobutan-1-one (CID 104675174) is 2-ethoxy-3-(2,3,4,5,6-pentafluorophenoxy)cyclobutan-1-one.
What is the SMILES notation for 2-ethoxy-3-(2,3,4,5,6-pentafluorophenoxy)cyclobutan-1-one?
The canonical SMILES for 2-ethoxy-3-(2,3,4,5,6-pentafluorophenoxy)cyclobutan-1-one is CCOC1C(=O)CC1Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2-ethoxy-3-(2,3,4,5,6-pentafluorophenoxy)cyclobutan-1-one?
The InChIKey is TVBSBVHXSMZYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F5O3/c1-2-19-11-4(18)3-5(11)20-12-9(16)7(14)6(13)8(15)10(12)17/h5,11H,2-3H2,1H3.
What are the key properties of 2-ethoxy-3-(2,3,4,5,6-pentafluorophenoxy)cyclobutan-1-one?
2-ethoxy-3-(2,3,4,5,6-pentafluorophenoxy)cyclobutan-1-one has a molecular weight of 296.19 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-(2,3,4,5,6-pentafluorophenoxy)cyclobutan-1-one is sourced from PubChem (CID 104675174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).