Properties
| Property | Value |
|---|---|
| Molecular Formula | C14H12F6N2O |
| Molecular Weight | 338.25 |
| Monoisotopic Mass | 338.08538198 |
| Polar Area | 47.3 |
| Complexity | 468 |
| XLogP | 3.7 |
| Heavy Atom Count | 23 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 9 |
| Rotatable Bond Count | 2 |
| Physical Appearance | Clear Liquid |
| Stability | Room Temperature |
| PubChem LCSS | LGD-4033 Laboratory Chemical Safety Summary |
| Certificate of Analysis | LGD-4033 Certificate of Analysis |
Identifiers
| Property | Property Value |
|---|---|
| CID | 44137686 |
| CAS | 1165910-22-4 |
| InChI | InChI=1S/C14H12F6N2O/c15-13(16, 17)10-6-9(4-3-8(10)7-21)22-5-1-2-11(22)12(23)14(18, 19)20/h3-4, 6, 11-12, 23H, 1-2, 5H2/t11-, 12-/m1/s1 |
| InChIKey | OPSIVAKKLQRWKC-VXGBXAGGSA-N |
| Isomeric SMILES | C1C[C@@H](N(C1)C2=CC(=C(C=C2)C#N)C(F)(F)F)[C@H](C(F)(F)F)O |
| Canonical SMILES | C1CC(N(C1)C2=CC(=C(C=C2)C#N)C(F)(F)F)C(C(F)(F)F)O |
| IUPAC Name | 4-[(2R)-2-[(1R)-2, 2, 2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile |
2D Structure
Generated by Extreme Peptide with Open Babel, version 2.3.1, http://openbabel.org (accessed April 20, 2025)
3D Structure
Interactive 3D representation of LGD-4033 (CID 44137686)
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