phenyl(4-phenylbut-1-ynyl)iodanium;2,2,2-trifluoroacetate

C18H14F3IO2 — CID 71725565

IUPACphenyl(4-phenylbut-1-ynyl)iodanium;2,2,2-trifluoroacetate
SMILESC(#C[I+]c1ccccc1)CCc1ccccc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C16H14I.C2HF3O2/c1-3-9-15(10-4-1)11-7-8-14-17-16-12-5-2-6-13-16;3-2(4,5)1(6)7/h1-6,9-10,12-13H,7,11H2;(H,6,7)/q+1;/p-1
InChIKeyWBUGBNYJOUGYFF-UHFFFAOYSA-M
MW446.21 g/mol
LogP-0.16
Rot. Bonds3

About phenyl(4-phenylbut-1-ynyl)iodanium;2,2,2-trifluoroacetate

phenyl(4-phenylbut-1-ynyl)iodanium;2,2,2-trifluoroacetate (PubChem CID 71725565) has the molecular formula C18H14F3IO2 and a molecular weight of 446.21 g/mol. Its IUPAC name is phenyl(4-phenylbut-1-ynyl)iodanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Namephenyl(4-phenylbut-1-ynyl)iodanium;2,2,2-trifluoroacetate
PubChem CID71725565
Molecular FormulaC18H14F3IO2
Molecular Weight446.21 g/mol
Exact Mass446.00
IUPAC Namephenyl(4-phenylbut-1-ynyl)iodanium;2,2,2-trifluoroacetate
SMILESC(#C[I+]c1ccccc1)CCc1ccccc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C16H14I.C2HF3O2/c1-3-9-15(10-4-1)11-7-8-14-17-16-12-5-2-6-13-16;3-2(4,5)1(6)7/h1-6,9-10,12-13H,7,11H2;(H,6,7)/q+1;/p-1
InChIKeyWBUGBNYJOUGYFF-UHFFFAOYSA-M
XLogP-0.16
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.21
LogP ≤ 5-0.16
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'}

Analyze phenyl(4-phenylbut-1-ynyl)iodanium;2,2,2-trifluoroacetate with MolForge

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

Launch Full Analysis

Related Compounds

phenyl(8-phenyliodonioocta-1,7-diynyl)iodanium;bis(trifluoromethanesulfonate)
CID 10887318
2-(4-bromophenyl)ethynyl-phenyliodanium;2,2,2-trifluoroacetate
CID 71725870
[3-(2-hydroxyethyl)-5-phenylpent-1-ynyl]-phenyliodanium;trifluoromethanesulfonate
CID 10962570
6-phenyl-2-(trifluoromethyl)hex-3-ynoic acid
CID 118040278
phenylphosphanium;2,2,2-trifluoroacetate
CID 162300055
(4S,5R)-4,5-diphenyl-2-(4-phenylbutyl)-4,5-dihydro-1H-imidazol-1-ium;2,2,2-trifluoroacetate
CID 141106250
phenyl(3,3,3-trifluoroprop-1-ynyl)iodanium;trifluoromethanesulfonate
CID 25186202
[2-oxo-2-(2-phenylethylamino)ethyl]azanium;2,2,2-trifluoroacetate
CID 11087600
2-iodoethynyl(phenyl)iodanium;trifluoromethanesulfonate
CID 162534302
1-benzylpiperidin-1-ium;2,2,2-trifluoroacetate
CID 87362972
phenyl(3,3,3-trifluoroprop-1-ynyl)iodanium
CID 25186203
7-phenylhepta-2,4-diyn-1-ol
CID 88731246

Frequently Asked Questions

What is the IUPAC name of phenyl(4-phenylbut-1-ynyl)iodanium;2,2,2-trifluoroacetate?
The IUPAC name of phenyl(4-phenylbut-1-ynyl)iodanium;2,2,2-trifluoroacetate (CID 71725565) is phenyl(4-phenylbut-1-ynyl)iodanium;2,2,2-trifluoroacetate.
What is the SMILES notation for phenyl(4-phenylbut-1-ynyl)iodanium;2,2,2-trifluoroacetate?
The canonical SMILES for phenyl(4-phenylbut-1-ynyl)iodanium;2,2,2-trifluoroacetate is C(#C[I+]c1ccccc1)CCc1ccccc1.O=C([O-])C(F)(F)F.
What is the InChIKey of phenyl(4-phenylbut-1-ynyl)iodanium;2,2,2-trifluoroacetate?
The InChIKey is WBUGBNYJOUGYFF-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H14I.C2HF3O2/c1-3-9-15(10-4-1)11-7-8-14-17-16-12-5-2-6-13-16;3-2(4,5)1(6)7/h1-6,9-10,12-13H,7,11H2;(H,6,7)/q+1;/p-1.
What are the key properties of phenyl(4-phenylbut-1-ynyl)iodanium;2,2,2-trifluoroacetate?
phenyl(4-phenylbut-1-ynyl)iodanium;2,2,2-trifluoroacetate has a molecular weight of 446.21 g/mol, XLogP of -0.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl(4-phenylbut-1-ynyl)iodanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 71725565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).