[2-hydroxy-2,4-bis(trifluoromethyl)oxan-4-yl] 2-iodo-2-methylbutanoate

C12H15F6IO4 — CID 134565399

IUPAC[2-hydroxy-2,4-bis(trifluoromethyl)oxan-4-yl] 2-iodo-2-methylbutanoate
SMILESCCC(C)(I)C(=O)OC1(C(F)(F)F)CCOC(O)(C(F)(F)F)C1
InChIInChI=1S/C12H15F6IO4/c1-3-8(2,19)7(20)23-9(11(13,14)15)4-5-22-10(21,6-9)12(16,17)18/h21H,3-6H2,1-2H3
InChIKeyPEDYFVMKDGIXGX-UHFFFAOYSA-N
MW464.14 g/mol
LogP3.50
Rot. Bonds3

About [2-hydroxy-2,4-bis(trifluoromethyl)oxan-4-yl] 2-iodo-2-methylbutanoate

[2-hydroxy-2,4-bis(trifluoromethyl)oxan-4-yl] 2-iodo-2-methylbutanoate (PubChem CID 134565399) has the molecular formula C12H15F6IO4 and a molecular weight of 464.14 g/mol. Its IUPAC name is [2-hydroxy-2,4-bis(trifluoromethyl)oxan-4-yl] 2-iodo-2-methylbutanoate.

Molecular Properties

Compound Name[2-hydroxy-2,4-bis(trifluoromethyl)oxan-4-yl] 2-iodo-2-methylbutanoate
PubChem CID134565399
Molecular FormulaC12H15F6IO4
Molecular Weight464.14 g/mol
Exact Mass463.99
IUPAC Name[2-hydroxy-2,4-bis(trifluoromethyl)oxan-4-yl] 2-iodo-2-methylbutanoate
SMILESCCC(C)(I)C(=O)OC1(C(F)(F)F)CCOC(O)(C(F)(F)F)C1
InChIInChI=1S/C12H15F6IO4/c1-3-8(2,19)7(20)23-9(11(13,14)15)4-5-22-10(21,6-9)12(16,17)18/h21H,3-6H2,1-2H3
InChIKeyPEDYFVMKDGIXGX-UHFFFAOYSA-N
XLogP3.50
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.14
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-hydroxy-2,4-bis(trifluoromethyl)oxan-4-yl] 2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)-2-methylpropanoate
CID 162612646
[2,2,4,4-tetrafluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2-iodo-2-methylbutanoate
CID 134565476
(3-methyl-5-oxooxolan-3-yl) 2-iodo-2-methylbutanoate
CID 129121603
[1-(trifluoromethyl)cyclohexyl] 2,2-dimethylpropanoate
CID 130411165
(2-methyloxetan-2-yl)methyl 2,2-difluoropropanoate
CID 58391835
ethyl 2-(trifluoromethyl)oxetane-2-carboxylate
CID 90345789
(4-prop-1-en-2-yloxan-4-yl) 2,2-dimethylbutanoate
CID 165076093
[3-(hydroxymethyl)-3-methyl-1-bicyclo[3.3.1]nonanyl] 2-iodo-2-methylbutanoate
CID 163432299
[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.2]octanyl] 2-iodo-2-methylbutanoate
CID 134565509
[4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2-fluoro-2-methylbutanoate
CID 58881422
2-[6,6-difluoro-5-hydroxy-5-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]ethyl 2-iodo-2-methylbutanoate
CID 138474338
(3-hydroxy-1-adamantyl)methyl 2-iodo-2-methylbutanoate
CID 129121521

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-2,4-bis(trifluoromethyl)oxan-4-yl] 2-iodo-2-methylbutanoate?
The IUPAC name of [2-hydroxy-2,4-bis(trifluoromethyl)oxan-4-yl] 2-iodo-2-methylbutanoate (CID 134565399) is [2-hydroxy-2,4-bis(trifluoromethyl)oxan-4-yl] 2-iodo-2-methylbutanoate.
What is the SMILES notation for [2-hydroxy-2,4-bis(trifluoromethyl)oxan-4-yl] 2-iodo-2-methylbutanoate?
The canonical SMILES for [2-hydroxy-2,4-bis(trifluoromethyl)oxan-4-yl] 2-iodo-2-methylbutanoate is CCC(C)(I)C(=O)OC1(C(F)(F)F)CCOC(O)(C(F)(F)F)C1.
What is the InChIKey of [2-hydroxy-2,4-bis(trifluoromethyl)oxan-4-yl] 2-iodo-2-methylbutanoate?
The InChIKey is PEDYFVMKDGIXGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F6IO4/c1-3-8(2,19)7(20)23-9(11(13,14)15)4-5-22-10(21,6-9)12(16,17)18/h21H,3-6H2,1-2H3.
What are the key properties of [2-hydroxy-2,4-bis(trifluoromethyl)oxan-4-yl] 2-iodo-2-methylbutanoate?
[2-hydroxy-2,4-bis(trifluoromethyl)oxan-4-yl] 2-iodo-2-methylbutanoate has a molecular weight of 464.14 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-2,4-bis(trifluoromethyl)oxan-4-yl] 2-iodo-2-methylbutanoate is sourced from PubChem (CID 134565399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).