[2-hydroxy-2-(trifluoromethyl)-7-bicyclo[2.2.1]heptanyl]methyl 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate

C12H15F3I2N2O3 — CID 162562646

IUPAC[2-hydroxy-2-(trifluoromethyl)-7-bicyclo[2.2.1]heptanyl]methyl 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate
SMILESO=C(OCC1C2CCC1C(O)(C(F)(F)F)C2)C(I)C12NI1N2
InChIInChI=1S/C12H15F3I2N2O3/c13-12(14,15)10(21)3-5-1-2-7(10)6(5)4-22-9(20)8(16)11-17(18-11)19-11/h5-8,18-19,21H,1-4H2
InChIKeyWAVCRZJAMOSGAI-UHFFFAOYSA-N
MW546.07 g/mol
LogP1.87
Rot. Bonds4

About [2-hydroxy-2-(trifluoromethyl)-7-bicyclo[2.2.1]heptanyl]methyl 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate

[2-hydroxy-2-(trifluoromethyl)-7-bicyclo[2.2.1]heptanyl]methyl 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate (PubChem CID 162562646) has the molecular formula C12H15F3I2N2O3 and a molecular weight of 546.07 g/mol. Its IUPAC name is [2-hydroxy-2-(trifluoromethyl)-7-bicyclo[2.2.1]heptanyl]methyl 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate.

Molecular Properties

Compound Name[2-hydroxy-2-(trifluoromethyl)-7-bicyclo[2.2.1]heptanyl]methyl 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate
PubChem CID162562646
Molecular FormulaC12H15F3I2N2O3
Molecular Weight546.07 g/mol
Exact Mass545.91
IUPAC Name[2-hydroxy-2-(trifluoromethyl)-7-bicyclo[2.2.1]heptanyl]methyl 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate
SMILESO=C(OCC1C2CCC1C(O)(C(F)(F)F)C2)C(I)C12NI1N2
InChIInChI=1S/C12H15F3I2N2O3/c13-12(14,15)10(21)3-5-1-2-7(10)6(5)4-22-9(20)8(16)11-17(18-11)19-11/h5-8,18-19,21H,1-4H2
InChIKeyWAVCRZJAMOSGAI-UHFFFAOYSA-N
XLogP1.87
TPSA90.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.07
LogP ≤ 51.87
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 [2-hydroxy-2-(trifluoromethyl)-7-bicyclo[2.2.1]heptanyl]methyl 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate?
The IUPAC name of [2-hydroxy-2-(trifluoromethyl)-7-bicyclo[2.2.1]heptanyl]methyl 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate (CID 162562646) is [2-hydroxy-2-(trifluoromethyl)-7-bicyclo[2.2.1]heptanyl]methyl 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate.
What is the SMILES notation for [2-hydroxy-2-(trifluoromethyl)-7-bicyclo[2.2.1]heptanyl]methyl 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate?
The canonical SMILES for [2-hydroxy-2-(trifluoromethyl)-7-bicyclo[2.2.1]heptanyl]methyl 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate is O=C(OCC1C2CCC1C(O)(C(F)(F)F)C2)C(I)C12NI1N2.
What is the InChIKey of [2-hydroxy-2-(trifluoromethyl)-7-bicyclo[2.2.1]heptanyl]methyl 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate?
The InChIKey is WAVCRZJAMOSGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3I2N2O3/c13-12(14,15)10(21)3-5-1-2-7(10)6(5)4-22-9(20)8(16)11-17(18-11)19-11/h5-8,18-19,21H,1-4H2.
What are the key properties of [2-hydroxy-2-(trifluoromethyl)-7-bicyclo[2.2.1]heptanyl]methyl 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate?
[2-hydroxy-2-(trifluoromethyl)-7-bicyclo[2.2.1]heptanyl]methyl 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate has a molecular weight of 546.07 g/mol, XLogP of 1.87, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-2-(trifluoromethyl)-7-bicyclo[2.2.1]heptanyl]methyl 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate is sourced from PubChem (CID 162562646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).