(8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 9-fluorofluorene-9-carboxylate

C23H23FNO2+ — CID 11960695

IUPAC(8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 9-fluorofluorene-9-carboxylate
SMILESC[N+]1(C)C2C=CC1CC(OC(=O)C1(F)c3ccccc3-c3ccccc31)C2
InChIInChI=1S/C23H23FNO2/c1-25(2)15-11-12-16(25)14-17(13-15)27-22(26)23(24)20-9-5-3-7-18(20)19-8-4-6-10-21(19)23/h3-12,15-17H,13-14H2,1-2H3/q+1
InChIKeyCLAOJEVOEIMTOE-UHFFFAOYSA-N
MW364.44 g/mol
LogP3.97
Rot. Bonds2

About (8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 9-fluorofluorene-9-carboxylate

(8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 9-fluorofluorene-9-carboxylate (PubChem CID 11960695) has the molecular formula C23H23FNO2+ and a molecular weight of 364.44 g/mol. Its IUPAC name is (8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 9-fluorofluorene-9-carboxylate.

Molecular Properties

Compound Name(8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 9-fluorofluorene-9-carboxylate
PubChem CID11960695
Molecular FormulaC23H23FNO2+
Molecular Weight364.44 g/mol
Exact Mass364.17
IUPAC Name(8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 9-fluorofluorene-9-carboxylate
SMILESC[N+]1(C)C2C=CC1CC(OC(=O)C1(F)c3ccccc3-c3ccccc31)C2
InChIInChI=1S/C23H23FNO2/c1-25(2)15-11-12-16(25)14-17(13-15)27-22(26)23(24)20-9-5-3-7-18(20)19-8-4-6-10-21(19)23/h3-12,15-17H,13-14H2,1-2H3/q+1
InChIKeyCLAOJEVOEIMTOE-UHFFFAOYSA-N
XLogP3.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 9-fluorofluorene-9-carboxylate?
The IUPAC name of (8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 9-fluorofluorene-9-carboxylate (CID 11960695) is (8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 9-fluorofluorene-9-carboxylate.
What is the SMILES notation for (8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 9-fluorofluorene-9-carboxylate?
The canonical SMILES for (8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 9-fluorofluorene-9-carboxylate is C[N+]1(C)C2C=CC1CC(OC(=O)C1(F)c3ccccc3-c3ccccc31)C2.
What is the InChIKey of (8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 9-fluorofluorene-9-carboxylate?
The InChIKey is CLAOJEVOEIMTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FNO2/c1-25(2)15-11-12-16(25)14-17(13-15)27-22(26)23(24)20-9-5-3-7-18(20)19-8-4-6-10-21(19)23/h3-12,15-17H,13-14H2,1-2H3/q+1.
What are the key properties of (8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 9-fluorofluorene-9-carboxylate?
(8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 9-fluorofluorene-9-carboxylate has a molecular weight of 364.44 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 9-fluorofluorene-9-carboxylate is sourced from PubChem (CID 11960695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).