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Molecule
Hydroxyflutamide
CAS: 52806-53-8 · C11H11F3N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 52806-53-8
- Molecular Formula
- C11H11F3N2O4
- Molecular Mass
- 292.21 g/mol
Identifiers
CAS Registry Number
52806-53-8
SMILES
CC(C)(O)C(O)=Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChI Key
YPQLFJODEKMJEF-UHFFFAOYSA-N
InChI
InChI=1S/C11H11F3N2O4/c1-10(2,18)9(17)15-6-3-4-8(16(19)20)7(5-6)11(12,13)14/h3-5,18H,1-2H3,(H,15,17)
Names and Synonyms
- Hydroxyflutamide Synonym
- Propanamide, 2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]- Synonym
- 2-Hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide Synonym
- α,α,α-Trifluoro-2-methyl-4′-nitro-m-lactotoluidide Synonym
- Sch 16423 Synonym
- Hydroxyniphtholide Synonym
- Hydroxyflutamide Synonym
- 2-Hydroxyflutamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 292.21 g/mol | CAS Common Chemistry |
| 292.21299999999997 g/mol | RDKit | |
| 292.213 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1=CC=C(C(=C1)C(F)(F)F)N(=O)=O)C(O)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H11F3N2O4/c1-10(2,18)9(17)15-6-3-4-8(16(19)20)7(5-6)11(12,13)14/h3-5,18H,1-2H3,(H,15,17) | CAS Common Chemistry |
| InChI Key | InChIKey=YPQLFJODEKMJEF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 149-151 °C | CAS Common Chemistry |
| Name | Hydroxyflutamide | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 95.96000000000001 Ų | RDKit |
| 95.96 Ų | RDKit | |
| 91.12 Ų | chempirical lib | |
| LogP | 2.972500000000001 | RDKit |
| 2.9725 | RDKit | |
| Molar Refractivity | 64.12000000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 292.06709149200003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 292.21 g/mol. Edit any field — others recompute live.
