3,4,5,6-tetrafluorotricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-one

C11H6F4O — CID 12885698

IUPAC3,4,5,6-tetrafluorotricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-one
SMILESO=C1C2CCC1c1c(F)c(F)c(F)c(F)c12
InChIInChI=1S/C11H6F4O/c12-7-5-3-1-2-4(11(3)16)6(5)8(13)10(15)9(7)14/h3-4H,1-2H2
InChIKeyPRQHCVAXAMLDMF-UHFFFAOYSA-N
MW230.16 g/mol
LogP2.79
Rot. Bonds

About 3,4,5,6-tetrafluorotricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-one

3,4,5,6-tetrafluorotricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-one (PubChem CID 12885698) has the molecular formula C11H6F4O and a molecular weight of 230.16 g/mol. Its IUPAC name is 3,4,5,6-tetrafluorotricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-one.

Molecular Properties

Compound Name3,4,5,6-tetrafluorotricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-one
PubChem CID12885698
Molecular FormulaC11H6F4O
Molecular Weight230.16 g/mol
Exact Mass230.04
IUPAC Name3,4,5,6-tetrafluorotricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-one
SMILESO=C1C2CCC1c1c(F)c(F)c(F)c(F)c12
InChIInChI=1S/C11H6F4O/c12-7-5-3-1-2-4(11(3)16)6(5)8(13)10(15)9(7)14/h3-4H,1-2H2
InChIKeyPRQHCVAXAMLDMF-UHFFFAOYSA-N
XLogP2.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.16
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3,4,5,6-tetrafluorotricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-one?
The IUPAC name of 3,4,5,6-tetrafluorotricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-one (CID 12885698) is 3,4,5,6-tetrafluorotricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-one.
What is the SMILES notation for 3,4,5,6-tetrafluorotricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-one?
The canonical SMILES for 3,4,5,6-tetrafluorotricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-one is O=C1C2CCC1c1c(F)c(F)c(F)c(F)c12.
What is the InChIKey of 3,4,5,6-tetrafluorotricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-one?
The InChIKey is PRQHCVAXAMLDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F4O/c12-7-5-3-1-2-4(11(3)16)6(5)8(13)10(15)9(7)14/h3-4H,1-2H2.
What are the key properties of 3,4,5,6-tetrafluorotricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-one?
3,4,5,6-tetrafluorotricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-one has a molecular weight of 230.16 g/mol, XLogP of 2.79, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6-tetrafluorotricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-one is sourced from PubChem (CID 12885698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).