(4-methylphenyl)-(2-phenylethynyl)iodanium;2,2,2-trifluoroacetate

C17H12F3IO2 — CID 71725395

IUPAC(4-methylphenyl)-(2-phenylethynyl)iodanium;2,2,2-trifluoroacetate
SMILESCc1ccc([I+]C#Cc2ccccc2)cc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C15H12I.C2HF3O2/c1-13-7-9-15(10-8-13)16-12-11-14-5-3-2-4-6-14;3-2(4,5)1(6)7/h2-10H,1H3;(H,6,7)/q+1;/p-1
InChIKeyHFILLEFVYITTEQ-UHFFFAOYSA-M
MW432.18 g/mol
LogP-0.44
Rot. Bonds1

About (4-methylphenyl)-(2-phenylethynyl)iodanium;2,2,2-trifluoroacetate

(4-methylphenyl)-(2-phenylethynyl)iodanium;2,2,2-trifluoroacetate (PubChem CID 71725395) has the molecular formula C17H12F3IO2 and a molecular weight of 432.18 g/mol. Its IUPAC name is (4-methylphenyl)-(2-phenylethynyl)iodanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(4-methylphenyl)-(2-phenylethynyl)iodanium;2,2,2-trifluoroacetate
PubChem CID71725395
Molecular FormulaC17H12F3IO2
Molecular Weight432.18 g/mol
Exact Mass431.98
IUPAC Name(4-methylphenyl)-(2-phenylethynyl)iodanium;2,2,2-trifluoroacetate
SMILESCc1ccc([I+]C#Cc2ccccc2)cc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C15H12I.C2HF3O2/c1-13-7-9-15(10-8-13)16-12-11-14-5-3-2-4-6-14;3-2(4,5)1(6)7/h2-10H,1H3;(H,6,7)/q+1;/p-1
InChIKeyHFILLEFVYITTEQ-UHFFFAOYSA-M
XLogP-0.44
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.18
LogP ≤ 5-0.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)-(2-phenylethynyl)iodanium;2,2,2-trifluoroacetate?
The IUPAC name of (4-methylphenyl)-(2-phenylethynyl)iodanium;2,2,2-trifluoroacetate (CID 71725395) is (4-methylphenyl)-(2-phenylethynyl)iodanium;2,2,2-trifluoroacetate.
What is the SMILES notation for (4-methylphenyl)-(2-phenylethynyl)iodanium;2,2,2-trifluoroacetate?
The canonical SMILES for (4-methylphenyl)-(2-phenylethynyl)iodanium;2,2,2-trifluoroacetate is Cc1ccc([I+]C#Cc2ccccc2)cc1.O=C([O-])C(F)(F)F.
What is the InChIKey of (4-methylphenyl)-(2-phenylethynyl)iodanium;2,2,2-trifluoroacetate?
The InChIKey is HFILLEFVYITTEQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H12I.C2HF3O2/c1-13-7-9-15(10-8-13)16-12-11-14-5-3-2-4-6-14;3-2(4,5)1(6)7/h2-10H,1H3;(H,6,7)/q+1;/p-1.
What are the key properties of (4-methylphenyl)-(2-phenylethynyl)iodanium;2,2,2-trifluoroacetate?
(4-methylphenyl)-(2-phenylethynyl)iodanium;2,2,2-trifluoroacetate has a molecular weight of 432.18 g/mol, XLogP of -0.44, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)-(2-phenylethynyl)iodanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 71725395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).