9-(3,3-difluoroazetidin-1-yl)-3,3-dimethyl-3-azoniaspiro[5.5]undecane

C15H27F2N2+ — CID 91029469

IUPAC9-(3,3-difluoroazetidin-1-yl)-3,3-dimethyl-3-azoniaspiro[5.5]undecane
SMILESC[N+]1(C)CCC2(CCC(N3CC(F)(F)C3)CC2)CC1
InChIInChI=1S/C15H27F2N2/c1-19(2)9-7-14(8-10-19)5-3-13(4-6-14)18-11-15(16,17)12-18/h13H,3-12H2,1-2H3/q+1
InChIKeyZVXKRQMXRPKULE-UHFFFAOYSA-N
MW273.39 g/mol
LogP2.74
Rot. Bonds1

About 9-(3,3-difluoroazetidin-1-yl)-3,3-dimethyl-3-azoniaspiro[5.5]undecane

9-(3,3-difluoroazetidin-1-yl)-3,3-dimethyl-3-azoniaspiro[5.5]undecane (PubChem CID 91029469) has the molecular formula C15H27F2N2+ and a molecular weight of 273.39 g/mol. Its IUPAC name is 9-(3,3-difluoroazetidin-1-yl)-3,3-dimethyl-3-azoniaspiro[5.5]undecane.

Molecular Properties

Compound Name9-(3,3-difluoroazetidin-1-yl)-3,3-dimethyl-3-azoniaspiro[5.5]undecane
PubChem CID91029469
Molecular FormulaC15H27F2N2+
Molecular Weight273.39 g/mol
Exact Mass273.21
IUPAC Name9-(3,3-difluoroazetidin-1-yl)-3,3-dimethyl-3-azoniaspiro[5.5]undecane
SMILESC[N+]1(C)CCC2(CCC(N3CC(F)(F)C3)CC2)CC1
InChIInChI=1S/C15H27F2N2/c1-19(2)9-7-14(8-10-19)5-3-13(4-6-14)18-11-15(16,17)12-18/h13H,3-12H2,1-2H3/q+1
InChIKeyZVXKRQMXRPKULE-UHFFFAOYSA-N
XLogP2.74
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.39
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 9-(3,3-difluoroazetidin-1-yl)-3,3-dimethyl-3-azoniaspiro[5.5]undecane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-(3,3-difluoroazetidin-1-yl)-3,3-dimethyl-3-azoniaspiro[5.5]undecane?
The IUPAC name of 9-(3,3-difluoroazetidin-1-yl)-3,3-dimethyl-3-azoniaspiro[5.5]undecane (CID 91029469) is 9-(3,3-difluoroazetidin-1-yl)-3,3-dimethyl-3-azoniaspiro[5.5]undecane.
What is the SMILES notation for 9-(3,3-difluoroazetidin-1-yl)-3,3-dimethyl-3-azoniaspiro[5.5]undecane?
The canonical SMILES for 9-(3,3-difluoroazetidin-1-yl)-3,3-dimethyl-3-azoniaspiro[5.5]undecane is C[N+]1(C)CCC2(CCC(N3CC(F)(F)C3)CC2)CC1.
What is the InChIKey of 9-(3,3-difluoroazetidin-1-yl)-3,3-dimethyl-3-azoniaspiro[5.5]undecane?
The InChIKey is ZVXKRQMXRPKULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27F2N2/c1-19(2)9-7-14(8-10-19)5-3-13(4-6-14)18-11-15(16,17)12-18/h13H,3-12H2,1-2H3/q+1.
What are the key properties of 9-(3,3-difluoroazetidin-1-yl)-3,3-dimethyl-3-azoniaspiro[5.5]undecane?
9-(3,3-difluoroazetidin-1-yl)-3,3-dimethyl-3-azoniaspiro[5.5]undecane has a molecular weight of 273.39 g/mol, XLogP of 2.74, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,3-difluoroazetidin-1-yl)-3,3-dimethyl-3-azoniaspiro[5.5]undecane is sourced from PubChem (CID 91029469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).