[1-(fluoromethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]-dithiophen-2-ylmethanol chloride

C17H21ClFNOS2 — CID 11958781

IUPAC[1-(fluoromethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]-dithiophen-2-ylmethanol chloride
SMILESOC(c1cccs1)(c1cccs1)C1C[N+]2(CF)CCC1CC2.[Cl-]
InChIInChI=1S/C17H21FNOS2.ClH/c18-12-19-7-5-13(6-8-19)14(11-19)17(20,15-3-1-9-21-15)16-4-2-10-22-16;/h1-4,9-10,13-14,20H,5-8,11-12H2;1H/q+1;/p-1
InChIKeyUEAZYSCMAWVVHY-UHFFFAOYSA-M
MW373.95 g/mol
LogP0.83
Rot. Bonds4

About [1-(fluoromethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]-dithiophen-2-ylmethanol chloride

[1-(fluoromethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]-dithiophen-2-ylmethanol chloride (PubChem CID 11958781) has the molecular formula C17H21ClFNOS2 and a molecular weight of 373.95 g/mol. Its IUPAC name is [1-(fluoromethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]-dithiophen-2-ylmethanol chloride.

Molecular Properties

Compound Name[1-(fluoromethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]-dithiophen-2-ylmethanol chloride
PubChem CID11958781
Molecular FormulaC17H21ClFNOS2
Molecular Weight373.95 g/mol
Exact Mass373.07
IUPAC Name[1-(fluoromethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]-dithiophen-2-ylmethanol chloride
SMILESOC(c1cccs1)(c1cccs1)C1C[N+]2(CF)CCC1CC2.[Cl-]
InChIInChI=1S/C17H21FNOS2.ClH/c18-12-19-7-5-13(6-8-19)14(11-19)17(20,15-3-1-9-21-15)16-4-2-10-22-16;/h1-4,9-10,13-14,20H,5-8,11-12H2;1H/q+1;/p-1
InChIKeyUEAZYSCMAWVVHY-UHFFFAOYSA-M
XLogP0.83
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.95
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [1-(fluoromethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]-dithiophen-2-ylmethanol chloride 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 [1-(fluoromethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]-dithiophen-2-ylmethanol chloride?
The IUPAC name of [1-(fluoromethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]-dithiophen-2-ylmethanol chloride (CID 11958781) is [1-(fluoromethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]-dithiophen-2-ylmethanol chloride.
What is the SMILES notation for [1-(fluoromethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]-dithiophen-2-ylmethanol chloride?
The canonical SMILES for [1-(fluoromethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]-dithiophen-2-ylmethanol chloride is OC(c1cccs1)(c1cccs1)C1C[N+]2(CF)CCC1CC2.[Cl-].
What is the InChIKey of [1-(fluoromethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]-dithiophen-2-ylmethanol chloride?
The InChIKey is UEAZYSCMAWVVHY-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H21FNOS2.ClH/c18-12-19-7-5-13(6-8-19)14(11-19)17(20,15-3-1-9-21-15)16-4-2-10-22-16;/h1-4,9-10,13-14,20H,5-8,11-12H2;1H/q+1;/p-1.
What are the key properties of [1-(fluoromethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]-dithiophen-2-ylmethanol chloride?
[1-(fluoromethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]-dithiophen-2-ylmethanol chloride has a molecular weight of 373.95 g/mol, XLogP of 0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(fluoromethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]-dithiophen-2-ylmethanol chloride is sourced from PubChem (CID 11958781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).