CID 53355524

C11H12F3NO6W — CID 53355524

IUPAC—
SMILESC[N+](C)(C)C.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[O-][C]C(F)(F)F.[W]
InChIInChI=1S/C4H12N.C2F3O.5CO.W/c1-5(2,3)4;3-2(4,5)1-6;5*1-2;/h1-4H3;;;;;;;/q+1;-1;;;;;;
InChIKeyGBDJSAXVRFULKH-UHFFFAOYSA-N
MW495.05 g/mol
LogP0.08
Rot. Bonds

About CID 53355524

CID 53355524 (PubChem CID 53355524) has the molecular formula C11H12F3NO6W and a molecular weight of 495.05 g/mol.

Molecular Properties

Compound NameCID 53355524
PubChem CID53355524
Molecular FormulaC11H12F3NO6W
Molecular Weight495.05 g/mol
Exact Mass495.01
IUPAC Name—
SMILESC[N+](C)(C)C.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[O-][C]C(F)(F)F.[W]
InChIInChI=1S/C4H12N.C2F3O.5CO.W/c1-5(2,3)4;3-2(4,5)1-6;5*1-2;/h1-4H3;;;;;;;/q+1;-1;;;;;;
InChIKeyGBDJSAXVRFULKH-UHFFFAOYSA-N
XLogP0.08
TPSA122.56 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.05
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 53355524?
The IUPAC name of CID 53355524 (CID 53355524) is not available.
What is the SMILES notation for CID 53355524?
The canonical SMILES for CID 53355524 is C[N+](C)(C)C.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[O-][C]C(F)(F)F.[W].
What is the InChIKey of CID 53355524?
The InChIKey is GBDJSAXVRFULKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H12N.C2F3O.5CO.W/c1-5(2,3)4;3-2(4,5)1-6;5*1-2;/h1-4H3;;;;;;;/q+1;-1;;;;;;.
What are the key properties of CID 53355524?
CID 53355524 has a molecular weight of 495.05 g/mol, XLogP of 0.08, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 53355524 is sourced from PubChem (CID 53355524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).