phenyl(3,3,3-trifluoroprop-1-ynyl)iodanium

C9H5F3I+ — CID 25186203

IUPACphenyl(3,3,3-trifluoroprop-1-ynyl)iodanium
SMILESFC(F)(F)C#C[I+]c1ccccc1
InChIInChI=1S/C9H5F3I/c10-9(11,12)6-7-13-8-4-2-1-3-5-8/h1-5H/q+1
InChIKeyDKQHKDQRRAGSHZ-UHFFFAOYSA-N
MW297.04 g/mol
LogP-0.53
Rot. Bonds1

About phenyl(3,3,3-trifluoroprop-1-ynyl)iodanium

phenyl(3,3,3-trifluoroprop-1-ynyl)iodanium (PubChem CID 25186203) has the molecular formula C9H5F3I+ and a molecular weight of 297.04 g/mol. Its IUPAC name is phenyl(3,3,3-trifluoroprop-1-ynyl)iodanium.

Molecular Properties

Compound Namephenyl(3,3,3-trifluoroprop-1-ynyl)iodanium
PubChem CID25186203
Molecular FormulaC9H5F3I+
Molecular Weight297.04 g/mol
Exact Mass296.94
IUPAC Namephenyl(3,3,3-trifluoroprop-1-ynyl)iodanium
SMILESFC(F)(F)C#C[I+]c1ccccc1
InChIInChI=1S/C9H5F3I/c10-9(11,12)6-7-13-8-4-2-1-3-5-8/h1-5H/q+1
InChIKeyDKQHKDQRRAGSHZ-UHFFFAOYSA-N
XLogP-0.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.04
LogP ≤ 5-0.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze phenyl(3,3,3-trifluoroprop-1-ynyl)iodanium 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 phenyl(3,3,3-trifluoroprop-1-ynyl)iodanium?
The IUPAC name of phenyl(3,3,3-trifluoroprop-1-ynyl)iodanium (CID 25186203) is phenyl(3,3,3-trifluoroprop-1-ynyl)iodanium.
What is the SMILES notation for phenyl(3,3,3-trifluoroprop-1-ynyl)iodanium?
The canonical SMILES for phenyl(3,3,3-trifluoroprop-1-ynyl)iodanium is FC(F)(F)C#C[I+]c1ccccc1.
What is the InChIKey of phenyl(3,3,3-trifluoroprop-1-ynyl)iodanium?
The InChIKey is DKQHKDQRRAGSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3I/c10-9(11,12)6-7-13-8-4-2-1-3-5-8/h1-5H/q+1.
What are the key properties of phenyl(3,3,3-trifluoroprop-1-ynyl)iodanium?
phenyl(3,3,3-trifluoroprop-1-ynyl)iodanium has a molecular weight of 297.04 g/mol, XLogP of -0.53, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl(3,3,3-trifluoroprop-1-ynyl)iodanium is sourced from PubChem (CID 25186203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).