[phenyl(2-phenylethynyl)-λ3-iodanyl] 2,2,2-trifluoroacetate

C16H10F3IO2 — CID 154719113

IUPAC[phenyl(2-phenylethynyl)-λ3-iodanyl] 2,2,2-trifluoroacetate
SMILESO=C(OI(C#Cc1ccccc1)c1ccccc1)C(F)(F)F
InChIInChI=1S/C16H10F3IO2/c17-16(18,19)15(21)22-20(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-10H
InChIKeySLTCEFMAIPZSPA-UHFFFAOYSA-N
MW418.15 g/mol
LogP4.39
Rot. Bonds2

About [phenyl(2-phenylethynyl)-λ3-iodanyl] 2,2,2-trifluoroacetate

[phenyl(2-phenylethynyl)-λ3-iodanyl] 2,2,2-trifluoroacetate (PubChem CID 154719113) has the molecular formula C16H10F3IO2 and a molecular weight of 418.15 g/mol. Its IUPAC name is [phenyl(2-phenylethynyl)-λ3-iodanyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[phenyl(2-phenylethynyl)-λ3-iodanyl] 2,2,2-trifluoroacetate
PubChem CID154719113
Molecular FormulaC16H10F3IO2
Molecular Weight418.15 g/mol
Exact Mass417.97
IUPAC Name[phenyl(2-phenylethynyl)-λ3-iodanyl] 2,2,2-trifluoroacetate
SMILESO=C(OI(C#Cc1ccccc1)c1ccccc1)C(F)(F)F
InChIInChI=1S/C16H10F3IO2/c17-16(18,19)15(21)22-20(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-10H
InChIKeySLTCEFMAIPZSPA-UHFFFAOYSA-N
XLogP4.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.15
LogP ≤ 54.39
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 [phenyl(2-phenylethynyl)-λ3-iodanyl] 2,2,2-trifluoroacetate?
The IUPAC name of [phenyl(2-phenylethynyl)-λ3-iodanyl] 2,2,2-trifluoroacetate (CID 154719113) is [phenyl(2-phenylethynyl)-λ3-iodanyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [phenyl(2-phenylethynyl)-λ3-iodanyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [phenyl(2-phenylethynyl)-λ3-iodanyl] 2,2,2-trifluoroacetate is O=C(OI(C#Cc1ccccc1)c1ccccc1)C(F)(F)F.
What is the InChIKey of [phenyl(2-phenylethynyl)-λ3-iodanyl] 2,2,2-trifluoroacetate?
The InChIKey is SLTCEFMAIPZSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3IO2/c17-16(18,19)15(21)22-20(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-10H.
What are the key properties of [phenyl(2-phenylethynyl)-λ3-iodanyl] 2,2,2-trifluoroacetate?
[phenyl(2-phenylethynyl)-λ3-iodanyl] 2,2,2-trifluoroacetate has a molecular weight of 418.15 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [phenyl(2-phenylethynyl)-λ3-iodanyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 154719113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).