(3-fluoro-1-iodo-7-methyl-9-azabicyclo[3.3.1]nonan-9-yl)oxidanium

C9H16FINO+ — CID 147584642

IUPAC(3-fluoro-1-iodo-7-methyl-9-azabicyclo[3.3.1]nonan-9-yl)oxidanium
SMILESCC1CC2CC(F)CC(I)(C1)N2[OH2+]
InChIInChI=1S/C9H15FINO/c1-6-2-8-3-7(10)5-9(11,4-6)12(8)13/h6-8,13H,2-5H2,1H3/p+1
InChIKeyFXCIUUWOXJSWJV-UHFFFAOYSA-O
MW300.14 g/mol
LogP1.99
Rot. Bonds

About (3-fluoro-1-iodo-7-methyl-9-azabicyclo[3.3.1]nonan-9-yl)oxidanium

(3-fluoro-1-iodo-7-methyl-9-azabicyclo[3.3.1]nonan-9-yl)oxidanium (PubChem CID 147584642) has the molecular formula C9H16FINO+ and a molecular weight of 300.14 g/mol. Its IUPAC name is (3-fluoro-1-iodo-7-methyl-9-azabicyclo[3.3.1]nonan-9-yl)oxidanium.

Molecular Properties

Compound Name(3-fluoro-1-iodo-7-methyl-9-azabicyclo[3.3.1]nonan-9-yl)oxidanium
PubChem CID147584642
Molecular FormulaC9H16FINO+
Molecular Weight300.14 g/mol
Exact Mass300.03
IUPAC Name(3-fluoro-1-iodo-7-methyl-9-azabicyclo[3.3.1]nonan-9-yl)oxidanium
SMILESCC1CC2CC(F)CC(I)(C1)N2[OH2+]
InChIInChI=1S/C9H15FINO/c1-6-2-8-3-7(10)5-9(11,4-6)12(8)13/h6-8,13H,2-5H2,1H3/p+1
InChIKeyFXCIUUWOXJSWJV-UHFFFAOYSA-O
XLogP1.99
TPSA26.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.14
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-fluoro-1-iodo-7-methyl-9-azabicyclo[3.3.1]nonan-9-yl)oxidanium?
The IUPAC name of (3-fluoro-1-iodo-7-methyl-9-azabicyclo[3.3.1]nonan-9-yl)oxidanium (CID 147584642) is (3-fluoro-1-iodo-7-methyl-9-azabicyclo[3.3.1]nonan-9-yl)oxidanium.
What is the SMILES notation for (3-fluoro-1-iodo-7-methyl-9-azabicyclo[3.3.1]nonan-9-yl)oxidanium?
The canonical SMILES for (3-fluoro-1-iodo-7-methyl-9-azabicyclo[3.3.1]nonan-9-yl)oxidanium is CC1CC2CC(F)CC(I)(C1)N2[OH2+].
What is the InChIKey of (3-fluoro-1-iodo-7-methyl-9-azabicyclo[3.3.1]nonan-9-yl)oxidanium?
The InChIKey is FXCIUUWOXJSWJV-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H15FINO/c1-6-2-8-3-7(10)5-9(11,4-6)12(8)13/h6-8,13H,2-5H2,1H3/p+1.
What are the key properties of (3-fluoro-1-iodo-7-methyl-9-azabicyclo[3.3.1]nonan-9-yl)oxidanium?
(3-fluoro-1-iodo-7-methyl-9-azabicyclo[3.3.1]nonan-9-yl)oxidanium has a molecular weight of 300.14 g/mol, XLogP of 1.99, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-1-iodo-7-methyl-9-azabicyclo[3.3.1]nonan-9-yl)oxidanium is sourced from PubChem (CID 147584642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).