[iodo-phenyl-(2,2,2-trifluoroacetyl)oxymethyl] 2,2,2-trifluoroacetate

C11H5F6IO4 — CID 71744238

IUPAC[iodo-phenyl-(2,2,2-trifluoroacetyl)oxymethyl] 2,2,2-trifluoroacetate
SMILESO=C(OC(I)(OC(=O)C(F)(F)F)c1ccccc1)C(F)(F)F
InChIInChI=1S/C11H5F6IO4/c12-9(13,14)7(19)21-11(18,6-4-2-1-3-5-6)22-8(20)10(15,16)17/h1-5H
InChIKeyZRRNRXVSPKLYHI-UHFFFAOYSA-N
MW442.05 g/mol
LogP3.44
Rot. Bonds3

About [iodo-phenyl-(2,2,2-trifluoroacetyl)oxymethyl] 2,2,2-trifluoroacetate

[iodo-phenyl-(2,2,2-trifluoroacetyl)oxymethyl] 2,2,2-trifluoroacetate (PubChem CID 71744238) has the molecular formula C11H5F6IO4 and a molecular weight of 442.05 g/mol. Its IUPAC name is [iodo-phenyl-(2,2,2-trifluoroacetyl)oxymethyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[iodo-phenyl-(2,2,2-trifluoroacetyl)oxymethyl] 2,2,2-trifluoroacetate
PubChem CID71744238
Molecular FormulaC11H5F6IO4
Molecular Weight442.05 g/mol
Exact Mass441.91
IUPAC Name[iodo-phenyl-(2,2,2-trifluoroacetyl)oxymethyl] 2,2,2-trifluoroacetate
SMILESO=C(OC(I)(OC(=O)C(F)(F)F)c1ccccc1)C(F)(F)F
InChIInChI=1S/C11H5F6IO4/c12-9(13,14)7(19)21-11(18,6-4-2-1-3-5-6)22-8(20)10(15,16)17/h1-5H
InChIKeyZRRNRXVSPKLYHI-UHFFFAOYSA-N
XLogP3.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.05
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [iodo-phenyl-(2,2,2-trifluoroacetyl)oxymethyl] 2,2,2-trifluoroacetate?
The IUPAC name of [iodo-phenyl-(2,2,2-trifluoroacetyl)oxymethyl] 2,2,2-trifluoroacetate (CID 71744238) is [iodo-phenyl-(2,2,2-trifluoroacetyl)oxymethyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [iodo-phenyl-(2,2,2-trifluoroacetyl)oxymethyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [iodo-phenyl-(2,2,2-trifluoroacetyl)oxymethyl] 2,2,2-trifluoroacetate is O=C(OC(I)(OC(=O)C(F)(F)F)c1ccccc1)C(F)(F)F.
What is the InChIKey of [iodo-phenyl-(2,2,2-trifluoroacetyl)oxymethyl] 2,2,2-trifluoroacetate?
The InChIKey is ZRRNRXVSPKLYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F6IO4/c12-9(13,14)7(19)21-11(18,6-4-2-1-3-5-6)22-8(20)10(15,16)17/h1-5H.
What are the key properties of [iodo-phenyl-(2,2,2-trifluoroacetyl)oxymethyl] 2,2,2-trifluoroacetate?
[iodo-phenyl-(2,2,2-trifluoroacetyl)oxymethyl] 2,2,2-trifluoroacetate has a molecular weight of 442.05 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [iodo-phenyl-(2,2,2-trifluoroacetyl)oxymethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 71744238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).