[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2,3-bis(dimethyl-λ3-iodanyl)-2-methylpropanoate

C12H20F6I2O3 — CID 162564047

IUPAC[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2,3-bis(dimethyl-λ3-iodanyl)-2-methylpropanoate
SMILESCI(C)CC(C)(C(=O)OCC(O)(C(F)(F)F)C(F)(F)F)I(C)C
InChIInChI=1S/C12H20F6I2O3/c1-9(20(4)5,6-19(2)3)8(21)23-7-10(22,11(13,14)15)12(16,17)18/h22H,6-7H2,1-5H3
InChIKeyKERZOPKVODBWCG-UHFFFAOYSA-N
MW580.09 g/mol
LogP3.68
Rot. Bonds6

About [3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2,3-bis(dimethyl-λ3-iodanyl)-2-methylpropanoate

[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2,3-bis(dimethyl-λ3-iodanyl)-2-methylpropanoate (PubChem CID 162564047) has the molecular formula C12H20F6I2O3 and a molecular weight of 580.09 g/mol. Its IUPAC name is [3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2,3-bis(dimethyl-λ3-iodanyl)-2-methylpropanoate.

Molecular Properties

Compound Name[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2,3-bis(dimethyl-λ3-iodanyl)-2-methylpropanoate
PubChem CID162564047
Molecular FormulaC12H20F6I2O3
Molecular Weight580.09 g/mol
Exact Mass579.94
IUPAC Name[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2,3-bis(dimethyl-λ3-iodanyl)-2-methylpropanoate
SMILESCI(C)CC(C)(C(=O)OCC(O)(C(F)(F)F)C(F)(F)F)I(C)C
InChIInChI=1S/C12H20F6I2O3/c1-9(20(4)5,6-19(2)3)8(21)23-7-10(22,11(13,14)15)12(16,17)18/h22H,6-7H2,1-5H3
InChIKeyKERZOPKVODBWCG-UHFFFAOYSA-N
XLogP3.68
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.09
LogP ≤ 53.68
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-bis(dimethyl-λ3-iodanyl)-2-methylpropanoate?
The IUPAC name of [3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2,3-bis(dimethyl-λ3-iodanyl)-2-methylpropanoate (CID 162564047) is [3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2,3-bis(dimethyl-λ3-iodanyl)-2-methylpropanoate.
What is the SMILES notation for [3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2,3-bis(dimethyl-λ3-iodanyl)-2-methylpropanoate?
The canonical SMILES for [3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2,3-bis(dimethyl-λ3-iodanyl)-2-methylpropanoate is CI(C)CC(C)(C(=O)OCC(O)(C(F)(F)F)C(F)(F)F)I(C)C.
What is the InChIKey of [3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2,3-bis(dimethyl-λ3-iodanyl)-2-methylpropanoate?
The InChIKey is KERZOPKVODBWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F6I2O3/c1-9(20(4)5,6-19(2)3)8(21)23-7-10(22,11(13,14)15)12(16,17)18/h22H,6-7H2,1-5H3.
What are the key properties of [3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2,3-bis(dimethyl-λ3-iodanyl)-2-methylpropanoate?
[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2,3-bis(dimethyl-λ3-iodanyl)-2-methylpropanoate has a molecular weight of 580.09 g/mol, XLogP of 3.68, 6 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-bis(dimethyl-λ3-iodanyl)-2-methylpropanoate is sourced from PubChem (CID 162564047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).