3,4,5,6-tetrafluoro-8-methoxytricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraen-9-one

C13H8F4O2 — CID 3926875

IUPAC3,4,5,6-tetrafluoro-8-methoxytricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraen-9-one
SMILESCOC12C=CC(CC1=O)c1c(F)c(F)c(F)c(F)c12
InChIInChI=1S/C13H8F4O2/c1-19-13-3-2-5(4-6(13)18)7-8(13)10(15)12(17)11(16)9(7)14/h2-3,5H,4H2,1H3
InChIKeyHTGDEGJCHPJUJS-UHFFFAOYSA-N
MW272.20 g/mol
LogP2.71
Rot. Bonds1

About 3,4,5,6-tetrafluoro-8-methoxytricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraen-9-one

3,4,5,6-tetrafluoro-8-methoxytricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraen-9-one (PubChem CID 3926875) has the molecular formula C13H8F4O2 and a molecular weight of 272.20 g/mol. Its IUPAC name is 3,4,5,6-tetrafluoro-8-methoxytricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraen-9-one.

Molecular Properties

Compound Name3,4,5,6-tetrafluoro-8-methoxytricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraen-9-one
PubChem CID3926875
Molecular FormulaC13H8F4O2
Molecular Weight272.20 g/mol
Exact Mass272.05
IUPAC Name3,4,5,6-tetrafluoro-8-methoxytricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraen-9-one
SMILESCOC12C=CC(CC1=O)c1c(F)c(F)c(F)c(F)c12
InChIInChI=1S/C13H8F4O2/c1-19-13-3-2-5(4-6(13)18)7-8(13)10(15)12(17)11(16)9(7)14/h2-3,5H,4H2,1H3
InChIKeyHTGDEGJCHPJUJS-UHFFFAOYSA-N
XLogP2.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.20
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4,5,6-tetrafluoro-8-methoxytricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraen-9-one?
The IUPAC name of 3,4,5,6-tetrafluoro-8-methoxytricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraen-9-one (CID 3926875) is 3,4,5,6-tetrafluoro-8-methoxytricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraen-9-one.
What is the SMILES notation for 3,4,5,6-tetrafluoro-8-methoxytricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraen-9-one?
The canonical SMILES for 3,4,5,6-tetrafluoro-8-methoxytricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraen-9-one is COC12C=CC(CC1=O)c1c(F)c(F)c(F)c(F)c12.
What is the InChIKey of 3,4,5,6-tetrafluoro-8-methoxytricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraen-9-one?
The InChIKey is HTGDEGJCHPJUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F4O2/c1-19-13-3-2-5(4-6(13)18)7-8(13)10(15)12(17)11(16)9(7)14/h2-3,5H,4H2,1H3.
What are the key properties of 3,4,5,6-tetrafluoro-8-methoxytricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraen-9-one?
3,4,5,6-tetrafluoro-8-methoxytricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraen-9-one has a molecular weight of 272.20 g/mol, XLogP of 2.71, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6-tetrafluoro-8-methoxytricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraen-9-one is sourced from PubChem (CID 3926875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).