5,5,6,6-tetrafluoro-10-[(5-fluoro-3-pyridinyl)oxy]-4-hydroxytricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-2-one

C16H8F5NO3 — CID 155214328

IUPAC5,5,6,6-tetrafluoro-10-[(5-fluoro-3-pyridinyl)oxy]-4-hydroxytricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-2-one
SMILESO=C1CC2(O)c3c(ccc(Oc4cncc(F)c4)c31)C(F)(F)C2(F)F
InChIInChI=1S/C16H8F5NO3/c17-7-3-8(6-22-5-7)25-11-2-1-9-13-12(11)10(23)4-14(13,24)16(20,21)15(9,18)19/h1-3,5-6,24H,4H2
InChIKeyLJUPMXCSMLGVTG-UHFFFAOYSA-N
MW357.23 g/mol
LogP3.53
Rot. Bonds2

About 5,5,6,6-tetrafluoro-10-[(5-fluoro-3-pyridinyl)oxy]-4-hydroxytricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-2-one

5,5,6,6-tetrafluoro-10-[(5-fluoro-3-pyridinyl)oxy]-4-hydroxytricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-2-one (PubChem CID 155214328) has the molecular formula C16H8F5NO3 and a molecular weight of 357.23 g/mol. Its IUPAC name is 5,5,6,6-tetrafluoro-10-[(5-fluoro-3-pyridinyl)oxy]-4-hydroxytricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-2-one.

Molecular Properties

Compound Name5,5,6,6-tetrafluoro-10-[(5-fluoro-3-pyridinyl)oxy]-4-hydroxytricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-2-one
PubChem CID155214328
Molecular FormulaC16H8F5NO3
Molecular Weight357.23 g/mol
Exact Mass357.04
IUPAC Name5,5,6,6-tetrafluoro-10-[(5-fluoro-3-pyridinyl)oxy]-4-hydroxytricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-2-one
SMILESO=C1CC2(O)c3c(ccc(Oc4cncc(F)c4)c31)C(F)(F)C2(F)F
InChIInChI=1S/C16H8F5NO3/c17-7-3-8(6-22-5-7)25-11-2-1-9-13-12(11)10(23)4-14(13,24)16(20,21)15(9,18)19/h1-3,5-6,24H,4H2
InChIKeyLJUPMXCSMLGVTG-UHFFFAOYSA-N
XLogP3.53
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.23
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5,6,6-tetrafluoro-10-[(5-fluoro-3-pyridinyl)oxy]-4-hydroxytricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-2-one?
The IUPAC name of 5,5,6,6-tetrafluoro-10-[(5-fluoro-3-pyridinyl)oxy]-4-hydroxytricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-2-one (CID 155214328) is 5,5,6,6-tetrafluoro-10-[(5-fluoro-3-pyridinyl)oxy]-4-hydroxytricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-2-one.
What is the SMILES notation for 5,5,6,6-tetrafluoro-10-[(5-fluoro-3-pyridinyl)oxy]-4-hydroxytricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-2-one?
The canonical SMILES for 5,5,6,6-tetrafluoro-10-[(5-fluoro-3-pyridinyl)oxy]-4-hydroxytricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-2-one is O=C1CC2(O)c3c(ccc(Oc4cncc(F)c4)c31)C(F)(F)C2(F)F.
What is the InChIKey of 5,5,6,6-tetrafluoro-10-[(5-fluoro-3-pyridinyl)oxy]-4-hydroxytricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-2-one?
The InChIKey is LJUPMXCSMLGVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F5NO3/c17-7-3-8(6-22-5-7)25-11-2-1-9-13-12(11)10(23)4-14(13,24)16(20,21)15(9,18)19/h1-3,5-6,24H,4H2.
What are the key properties of 5,5,6,6-tetrafluoro-10-[(5-fluoro-3-pyridinyl)oxy]-4-hydroxytricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-2-one?
5,5,6,6-tetrafluoro-10-[(5-fluoro-3-pyridinyl)oxy]-4-hydroxytricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-2-one has a molecular weight of 357.23 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,6,6-tetrafluoro-10-[(5-fluoro-3-pyridinyl)oxy]-4-hydroxytricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-2-one is sourced from PubChem (CID 155214328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).