phenyl(2-phenylethynyl)iodanium;2,2,2-trifluoroacetate

C16H10F3IO2 — CID 71725394

IUPACphenyl(2-phenylethynyl)iodanium;2,2,2-trifluoroacetate
SMILESC(#Cc1ccccc1)[I+]c1ccccc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C14H10I.C2HF3O2/c1-3-7-13(8-4-1)11-12-15-14-9-5-2-6-10-14;3-2(4,5)1(6)7/h1-10H;(H,6,7)/q+1;/p-1
InChIKeyOXWFDTFHDOEFIC-UHFFFAOYSA-M
MW418.15 g/mol
LogP-0.75
Rot. Bonds1

About phenyl(2-phenylethynyl)iodanium;2,2,2-trifluoroacetate

phenyl(2-phenylethynyl)iodanium;2,2,2-trifluoroacetate (PubChem CID 71725394) has the molecular formula C16H10F3IO2 and a molecular weight of 418.15 g/mol. Its IUPAC name is phenyl(2-phenylethynyl)iodanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Namephenyl(2-phenylethynyl)iodanium;2,2,2-trifluoroacetate
PubChem CID71725394
Molecular FormulaC16H10F3IO2
Molecular Weight418.15 g/mol
Exact Mass417.97
IUPAC Namephenyl(2-phenylethynyl)iodanium;2,2,2-trifluoroacetate
SMILESC(#Cc1ccccc1)[I+]c1ccccc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C14H10I.C2HF3O2/c1-3-7-13(8-4-1)11-12-15-14-9-5-2-6-10-14;3-2(4,5)1(6)7/h1-10H;(H,6,7)/q+1;/p-1
InChIKeyOXWFDTFHDOEFIC-UHFFFAOYSA-M
XLogP-0.75
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.15
LogP ≤ 5-0.75
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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Related Compounds

1-(Diacetoxyiodo)-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)benzene
CID 16211352
[(2-Methylphenyl)-(2,2,2-trifluoroacetyl)oxy-lambda3-iodanyl] 2,2,2-trifluoroacetate
CID 11282201
Diphenyliodonium trifluoroacetate
CID 14936373
Bis(4-methylphenyl)iodanium;2,2,2-trifluoroacetate
CID 20251432
Diphenyliodanium;2,2,2-trifluoroacetate
CID 21910099
1,5-Bis(4-fluorophenyl)penta-1,4-diyn-3-one
CID 73055764
Diacetoxy 3-(trifluoromethyl)phenyliodine(III)
CID 101167763
CID 157853773
CID 157853773
[Cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene;2,2,2-trifluoroacetate
CID 172799175
1-[Bis(trifluoroacetoxy)iodo]-4-methylbenzene
CID 3551950
1-(2,5-Difluorophenyl)-5-phenylpenta-1,4-diyn-3-one
CID 13813065
[[4-[4-[Bis[(2,2,2-trifluoroacetyl)oxy]-lambda3-iodanyl]phenyl]phenyl]-(2,2,2-trifluoroacetyl)oxy-lambda3-iodanyl] 2,2,2-trifluoroacetate
CID 14977555

Frequently Asked Questions

What is the IUPAC name of phenyl(2-phenylethynyl)iodanium;2,2,2-trifluoroacetate?
The IUPAC name of phenyl(2-phenylethynyl)iodanium;2,2,2-trifluoroacetate (CID 71725394) is phenyl(2-phenylethynyl)iodanium;2,2,2-trifluoroacetate.
What is the SMILES notation for phenyl(2-phenylethynyl)iodanium;2,2,2-trifluoroacetate?
The canonical SMILES for phenyl(2-phenylethynyl)iodanium;2,2,2-trifluoroacetate is C(#Cc1ccccc1)[I+]c1ccccc1.O=C([O-])C(F)(F)F.
What is the InChIKey of phenyl(2-phenylethynyl)iodanium;2,2,2-trifluoroacetate?
The InChIKey is OXWFDTFHDOEFIC-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H10I.C2HF3O2/c1-3-7-13(8-4-1)11-12-15-14-9-5-2-6-10-14;3-2(4,5)1(6)7/h1-10H;(H,6,7)/q+1;/p-1.
What are the key properties of phenyl(2-phenylethynyl)iodanium;2,2,2-trifluoroacetate?
phenyl(2-phenylethynyl)iodanium;2,2,2-trifluoroacetate has a molecular weight of 418.15 g/mol, XLogP of -0.75, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl(2-phenylethynyl)iodanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 71725394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).