2-(4-bromophenyl)ethynyl-phenyliodanium;2,2,2-trifluoroacetate

C16H9BrF3IO2 — CID 71725870

IUPAC2-(4-bromophenyl)ethynyl-phenyliodanium;2,2,2-trifluoroacetate
SMILESBrc1ccc(C#C[I+]c2ccccc2)cc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C14H9BrI.C2HF3O2/c15-13-8-6-12(7-9-13)10-11-16-14-4-2-1-3-5-14;3-2(4,5)1(6)7/h1-9H;(H,6,7)/q+1;/p-1
InChIKeyVXTLSCIQNWABBR-UHFFFAOYSA-M
MW497.05 g/mol
LogP0.02
Rot. Bonds1

About 2-(4-bromophenyl)ethynyl-phenyliodanium;2,2,2-trifluoroacetate

2-(4-bromophenyl)ethynyl-phenyliodanium;2,2,2-trifluoroacetate (PubChem CID 71725870) has the molecular formula C16H9BrF3IO2 and a molecular weight of 497.05 g/mol. Its IUPAC name is 2-(4-bromophenyl)ethynyl-phenyliodanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-(4-bromophenyl)ethynyl-phenyliodanium;2,2,2-trifluoroacetate
PubChem CID71725870
Molecular FormulaC16H9BrF3IO2
Molecular Weight497.05 g/mol
Exact Mass495.88
IUPAC Name2-(4-bromophenyl)ethynyl-phenyliodanium;2,2,2-trifluoroacetate
SMILESBrc1ccc(C#C[I+]c2ccccc2)cc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C14H9BrI.C2HF3O2/c15-13-8-6-12(7-9-13)10-11-16-14-4-2-1-3-5-14;3-2(4,5)1(6)7/h1-9H;(H,6,7)/q+1;/p-1
InChIKeyVXTLSCIQNWABBR-UHFFFAOYSA-M
XLogP0.02
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.05
LogP ≤ 50.02
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

2-Butynoic acid, 4-(4-bromophenyl)-4,4-difluoro-, ethyl ester
CID 53354859
[Acetyloxy-[4-(trifluoromethyl)phenyl]-lambda3-bromanyl] acetate
CID 56641834
[Phenyl(2-phenylethynyl)-lambda3-iodanyl] 2,2,2-trifluoroacetate
CID 154719113
Phenyl(2-phenylethynyl)iodanium;2,2,2-trifluoroacetate
CID 71725394
(4-Methylphenyl)-(2-phenylethynyl)iodanium;2,2,2-trifluoroacetate
CID 71725395
1-(4-Bromophenyl)-5-phenylpenta-1,4-diyn-3-one
CID 154711026
3-(4-Bromo-2-fluorophenyl)prop-2-ynoic acid
CID 64535562
3-(4-Bromo-3-fluorophenyl)propiolic acid
CID 64535564
Phenyl(4-phenylbut-1-ynyl)iodanium;2,2,2-trifluoroacetate
CID 71725565
4-[4,4-Bis(4-bromophenyl)-3-iodobut-3-enoxy]butyl 2,2,2-trifluoroacetate
CID 102140563
3-(4-Bromophenyl)prop-2-ynoate
CID 6947573
[Acetyloxy-[4-(4-bromophenyl)phenyl]-lambda3-iodanyl] acetate
CID 102385014

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)ethynyl-phenyliodanium;2,2,2-trifluoroacetate?
The IUPAC name of 2-(4-bromophenyl)ethynyl-phenyliodanium;2,2,2-trifluoroacetate (CID 71725870) is 2-(4-bromophenyl)ethynyl-phenyliodanium;2,2,2-trifluoroacetate.
What is the SMILES notation for 2-(4-bromophenyl)ethynyl-phenyliodanium;2,2,2-trifluoroacetate?
The canonical SMILES for 2-(4-bromophenyl)ethynyl-phenyliodanium;2,2,2-trifluoroacetate is Brc1ccc(C#C[I+]c2ccccc2)cc1.O=C([O-])C(F)(F)F.
What is the InChIKey of 2-(4-bromophenyl)ethynyl-phenyliodanium;2,2,2-trifluoroacetate?
The InChIKey is VXTLSCIQNWABBR-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H9BrI.C2HF3O2/c15-13-8-6-12(7-9-13)10-11-16-14-4-2-1-3-5-14;3-2(4,5)1(6)7/h1-9H;(H,6,7)/q+1;/p-1.
What are the key properties of 2-(4-bromophenyl)ethynyl-phenyliodanium;2,2,2-trifluoroacetate?
2-(4-bromophenyl)ethynyl-phenyliodanium;2,2,2-trifluoroacetate has a molecular weight of 497.05 g/mol, XLogP of 0.02, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)ethynyl-phenyliodanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 71725870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).