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

C9H8F3IO2 — CID 160746354

IUPAC[methyl(phenyl)-λ3-iodanyl] 2,2,2-trifluoroacetate
SMILESCI(OC(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C9H8F3IO2/c1-13(7-5-3-2-4-6-7)15-8(14)9(10,11)12/h2-6H,1H3
InChIKeyMIUIXVOMQCYAOL-UHFFFAOYSA-N
MW332.06 g/mol
LogP3.01
Rot. Bonds2

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

[methyl(phenyl)-λ3-iodanyl] 2,2,2-trifluoroacetate (PubChem CID 160746354) has the molecular formula C9H8F3IO2 and a molecular weight of 332.06 g/mol. Its IUPAC name is [methyl(phenyl)-λ3-iodanyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[methyl(phenyl)-λ3-iodanyl] 2,2,2-trifluoroacetate
PubChem CID160746354
Molecular FormulaC9H8F3IO2
Molecular Weight332.06 g/mol
Exact Mass331.95
IUPAC Name[methyl(phenyl)-λ3-iodanyl] 2,2,2-trifluoroacetate
SMILESCI(OC(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C9H8F3IO2/c1-13(7-5-3-2-4-6-7)15-8(14)9(10,11)12/h2-6H,1H3
InChIKeyMIUIXVOMQCYAOL-UHFFFAOYSA-N
XLogP3.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.06
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [methyl(phenyl)-λ3-iodanyl] 2,2,2-trifluoroacetate?
The IUPAC name of [methyl(phenyl)-λ3-iodanyl] 2,2,2-trifluoroacetate (CID 160746354) is [methyl(phenyl)-λ3-iodanyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [methyl(phenyl)-λ3-iodanyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [methyl(phenyl)-λ3-iodanyl] 2,2,2-trifluoroacetate is CI(OC(=O)C(F)(F)F)c1ccccc1.
What is the InChIKey of [methyl(phenyl)-λ3-iodanyl] 2,2,2-trifluoroacetate?
The InChIKey is MIUIXVOMQCYAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3IO2/c1-13(7-5-3-2-4-6-7)15-8(14)9(10,11)12/h2-6H,1H3.
What are the key properties of [methyl(phenyl)-λ3-iodanyl] 2,2,2-trifluoroacetate?
[methyl(phenyl)-λ3-iodanyl] 2,2,2-trifluoroacetate has a molecular weight of 332.06 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl(phenyl)-λ3-iodanyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 160746354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).