About CID 88736223
CID 88736223 (PubChem CID 88736223) has the molecular formula C12H13F13I+
and a molecular weight of 531.11 g/mol.
Molecular Properties
| Compound Name | CID 88736223 |
|---|
| PubChem CID | 88736223 |
|---|
| Molecular Formula | C12H13F13I+ |
|---|
| Molecular Weight | 531.11 g/mol |
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| Exact Mass | 530.98 |
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| IUPAC Name | — |
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| SMILES | CCCCCC[I+](F)(F)(F)(F)C1(F)C(F)=C(F)C(F)(F)C(F)(F)C1(F)F |
|---|
| InChI | InChI=1S/C12H13F13I/c1-2-3-4-5-6-26(22,23,24,25)10(17)8(14)7(13)9(15,16)11(18,19)12(10,20)21/h2-6H2,1H3/q+1 |
|---|
| InChIKey | DMIYDXIDWBTTBC-UHFFFAOYSA-N |
|---|
| XLogP | 4.07 |
|---|
| TPSA | 0.00 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 26 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 531.11 |
| LogP ≤ 5 | 4.07 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 88736223?
The IUPAC name of CID 88736223 (CID 88736223) is not available.
What is the SMILES notation for CID 88736223?
The canonical SMILES for CID 88736223 is CCCCCC[I+](F)(F)(F)(F)C1(F)C(F)=C(F)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of CID 88736223?
The InChIKey is DMIYDXIDWBTTBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F13I/c1-2-3-4-5-6-26(22,23,24,25)10(17)8(14)7(13)9(15,16)11(18,19)12(10,20)21/h2-6H2,1H3/q+1.
What are the key properties of CID 88736223?
CID 88736223 has a molecular weight of 531.11 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88736223 is sourced from PubChem (CID 88736223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).