[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2,3-diiodo-2-methylpropanoate

C8H8F6I2O3 — CID 154488634

IUPAC[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2,3-diiodo-2-methylpropanoate
SMILESCC(I)(CI)C(=O)OCC(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H8F6I2O3/c1-5(16,2-15)4(17)19-3-6(18,7(9,10)11)8(12,13)14/h18H,2-3H2,1H3
InChIKeyLAZIPTSCXFMVHO-UHFFFAOYSA-N
MW519.95 g/mol
LogP3.01
Rot. Bonds4

About [3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2,3-diiodo-2-methylpropanoate

[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2,3-diiodo-2-methylpropanoate (PubChem CID 154488634) has the molecular formula C8H8F6I2O3 and a molecular weight of 519.95 g/mol. Its IUPAC name is [3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2,3-diiodo-2-methylpropanoate.

Molecular Properties

Compound Name[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2,3-diiodo-2-methylpropanoate
PubChem CID154488634
Molecular FormulaC8H8F6I2O3
Molecular Weight519.95 g/mol
Exact Mass519.85
IUPAC Name[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2,3-diiodo-2-methylpropanoate
SMILESCC(I)(CI)C(=O)OCC(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H8F6I2O3/c1-5(16,2-15)4(17)19-3-6(18,7(9,10)11)8(12,13)14/h18H,2-3H2,1H3
InChIKeyLAZIPTSCXFMVHO-UHFFFAOYSA-N
XLogP3.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.95
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 [3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2,3-diiodo-2-methylpropanoate?
The IUPAC name of [3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2,3-diiodo-2-methylpropanoate (CID 154488634) is [3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2,3-diiodo-2-methylpropanoate.
What is the SMILES notation for [3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2,3-diiodo-2-methylpropanoate?
The canonical SMILES for [3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2,3-diiodo-2-methylpropanoate is CC(I)(CI)C(=O)OCC(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2,3-diiodo-2-methylpropanoate?
The InChIKey is LAZIPTSCXFMVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F6I2O3/c1-5(16,2-15)4(17)19-3-6(18,7(9,10)11)8(12,13)14/h18H,2-3H2,1H3.
What are the key properties of [3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2,3-diiodo-2-methylpropanoate?
[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2,3-diiodo-2-methylpropanoate has a molecular weight of 519.95 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2,3-diiodo-2-methylpropanoate is sourced from PubChem (CID 154488634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).