[1-cyclohexyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)-2-methyliodanuidylpropanoate

C15H21F6I2N2O3- — CID 163877268

IUPAC[1-cyclohexyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)-2-methyliodanuidylpropanoate
SMILESC[I-]C(C)(C(=O)OC(C1CCCCC1)C(O)(C(F)(F)F)C(F)(F)F)C12NI1N2
InChIInChI=1S/C15H21F6I2N2O3/c1-11(22-2,15-23(24-15)25-15)10(26)28-9(8-6-4-3-5-7-8)12(27,13(16,17)18)14(19,20)21/h8-9,24-25,27H,3-7H2,1-2H3/q-1
InChIKeyPDKFSRAEHGLTLS-UHFFFAOYSA-N
MW645.14 g/mol
LogP0.01
Rot. Bonds6

About [1-cyclohexyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)-2-methyliodanuidylpropanoate

[1-cyclohexyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)-2-methyliodanuidylpropanoate (PubChem CID 163877268) has the molecular formula C15H21F6I2N2O3- and a molecular weight of 645.14 g/mol. Its IUPAC name is [1-cyclohexyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)-2-methyliodanuidylpropanoate.

Molecular Properties

Compound Name[1-cyclohexyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)-2-methyliodanuidylpropanoate
PubChem CID163877268
Molecular FormulaC15H21F6I2N2O3-
Molecular Weight645.14 g/mol
Exact Mass644.96
IUPAC Name[1-cyclohexyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)-2-methyliodanuidylpropanoate
SMILESC[I-]C(C)(C(=O)OC(C1CCCCC1)C(O)(C(F)(F)F)C(F)(F)F)C12NI1N2
InChIInChI=1S/C15H21F6I2N2O3/c1-11(22-2,15-23(24-15)25-15)10(26)28-9(8-6-4-3-5-7-8)12(27,13(16,17)18)14(19,20)21/h8-9,24-25,27H,3-7H2,1-2H3/q-1
InChIKeyPDKFSRAEHGLTLS-UHFFFAOYSA-N
XLogP0.01
TPSA90.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.14
LogP ≤ 50.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 [1-cyclohexyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)-2-methyliodanuidylpropanoate?
The IUPAC name of [1-cyclohexyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)-2-methyliodanuidylpropanoate (CID 163877268) is [1-cyclohexyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)-2-methyliodanuidylpropanoate.
What is the SMILES notation for [1-cyclohexyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)-2-methyliodanuidylpropanoate?
The canonical SMILES for [1-cyclohexyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)-2-methyliodanuidylpropanoate is C[I-]C(C)(C(=O)OC(C1CCCCC1)C(O)(C(F)(F)F)C(F)(F)F)C12NI1N2.
What is the InChIKey of [1-cyclohexyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)-2-methyliodanuidylpropanoate?
The InChIKey is PDKFSRAEHGLTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F6I2N2O3/c1-11(22-2,15-23(24-15)25-15)10(26)28-9(8-6-4-3-5-7-8)12(27,13(16,17)18)14(19,20)21/h8-9,24-25,27H,3-7H2,1-2H3/q-1.
What are the key properties of [1-cyclohexyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)-2-methyliodanuidylpropanoate?
[1-cyclohexyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)-2-methyliodanuidylpropanoate has a molecular weight of 645.14 g/mol, XLogP of 0.01, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-cyclohexyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)-2-methyliodanuidylpropanoate is sourced from PubChem (CID 163877268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).