[2-hydroxy-2,4-bis(trifluoromethyl)oxan-4-yl] 2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)-2-methylpropanoate

C12H15F6IN2O4 — CID 162612646

IUPAC[2-hydroxy-2,4-bis(trifluoromethyl)oxan-4-yl] 2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)-2-methylpropanoate
SMILESCC(C)(C(=O)OC1(C(F)(F)F)CCOC(O)(C(F)(F)F)C1)C12NI1N2
InChIInChI=1S/C12H15F6IN2O4/c1-7(2,12-19(20-12)21-12)6(22)25-8(10(13,14)15)3-4-24-9(23,5-8)11(16,17)18/h20-21,23H,3-5H2,1-2H3
InChIKeyJKSFKASDUVUQSU-UHFFFAOYSA-N
MW492.15 g/mol
LogP2.11
Rot. Bonds3

About [2-hydroxy-2,4-bis(trifluoromethyl)oxan-4-yl] 2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)-2-methylpropanoate

[2-hydroxy-2,4-bis(trifluoromethyl)oxan-4-yl] 2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)-2-methylpropanoate (PubChem CID 162612646) has the molecular formula C12H15F6IN2O4 and a molecular weight of 492.15 g/mol. Its IUPAC name is [2-hydroxy-2,4-bis(trifluoromethyl)oxan-4-yl] 2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)-2-methylpropanoate.

Molecular Properties

Compound Name[2-hydroxy-2,4-bis(trifluoromethyl)oxan-4-yl] 2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)-2-methylpropanoate
PubChem CID162612646
Molecular FormulaC12H15F6IN2O4
Molecular Weight492.15 g/mol
Exact Mass492.00
IUPAC Name[2-hydroxy-2,4-bis(trifluoromethyl)oxan-4-yl] 2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)-2-methylpropanoate
SMILESCC(C)(C(=O)OC1(C(F)(F)F)CCOC(O)(C(F)(F)F)C1)C12NI1N2
InChIInChI=1S/C12H15F6IN2O4/c1-7(2,12-19(20-12)21-12)6(22)25-8(10(13,14)15)3-4-24-9(23,5-8)11(16,17)18/h20-21,23H,3-5H2,1-2H3
InChIKeyJKSFKASDUVUQSU-UHFFFAOYSA-N
XLogP2.11
TPSA99.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.15
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-2,4-bis(trifluoromethyl)oxan-4-yl] 2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)-2-methylpropanoate?
The IUPAC name of [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) is [2-hydroxy-2,4-bis(trifluoromethyl)oxan-4-yl] 2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)-2-methylpropanoate.
What is the SMILES notation for [2-hydroxy-2,4-bis(trifluoromethyl)oxan-4-yl] 2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)-2-methylpropanoate?
The canonical SMILES for [2-hydroxy-2,4-bis(trifluoromethyl)oxan-4-yl] 2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)-2-methylpropanoate is CC(C)(C(=O)OC1(C(F)(F)F)CCOC(O)(C(F)(F)F)C1)C12NI1N2.
What is the InChIKey of [2-hydroxy-2,4-bis(trifluoromethyl)oxan-4-yl] 2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)-2-methylpropanoate?
The InChIKey is JKSFKASDUVUQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F6IN2O4/c1-7(2,12-19(20-12)21-12)6(22)25-8(10(13,14)15)3-4-24-9(23,5-8)11(16,17)18/h20-21,23H,3-5H2,1-2H3.
What are the key properties of [2-hydroxy-2,4-bis(trifluoromethyl)oxan-4-yl] 2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)-2-methylpropanoate?
[2-hydroxy-2,4-bis(trifluoromethyl)oxan-4-yl] 2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)-2-methylpropanoate has a molecular weight of 492.15 g/mol, XLogP of 2.11, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-2,4-bis(trifluoromethyl)oxan-4-yl] 2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)-2-methylpropanoate is sourced from PubChem (CID 162612646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).