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Molecule
Nilutamide
CAS: 63612-50-0 · C12H10F3N3O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 63612-50-0
- Molecular Formula
- C12H10F3N3O4
- Molecular Mass
- 317.22 g/mol
Identifiers
CAS Registry Number
63612-50-0
SMILES
CC1(C)N=C(O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O
InChI Key
XWXYUMMDTVBTOU-UHFFFAOYSA-N
InChI
InChI=1S/C12H10F3N3O4/c1-11(2)9(19)17(10(20)16-11)6-3-4-8(18(21)22)7(5-6)12(13,14)15/h3-5H,1-2H3,(H,16,20)
Names and Synonyms
- Nilutamide Common Name
- 2,4-Imidazolidinedione, 5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]- Synonym
- 5,5-Dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-2,4-imidazolidinedione Synonym
- RU 23908 Synonym
- Anandron Synonym
- Nilutamide Synonym
- RU 23908-10 Synonym
- Nilandron Synonym
- 1-(3-Trifluoromethyl-4-nitrophenyl)-4,4-dimethylimidazoline-2,5-dione Synonym
- Nilandrone Synonym
- 1-(3-Trifluoromethyl-4-nitrophenyl)-4,4-dimethylimidazolidine-2,5-dione Synonym
- 5,5-Dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 317.22 g/mol | CAS Common Chemistry |
| 317.223 g/mol | RDKit | |
| Canonical SMILES | O=C1NC(C(=O)N1C2=CC=C(C(=C2)C(F)(F)F)N(=O)=O)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H10F3N3O4/c1-11(2)9(19)17(10(20)16-11)6-3-4-8(18(21)22)7(5-6)12(13,14)15/h3-5H,1-2H3,(H,16,20) | CAS Common Chemistry |
| InChI Key | InChIKey=XWXYUMMDTVBTOU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 152-153 °C @ Solvent: Ethanol, Water | CAS Common Chemistry |
| Name | Nilutamide | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 96.03999999999999 Ų | RDKit |
| 96.04 Ų | RDKit | |
| 90.97 Ų | chempirical lib | |
| LogP | 2.6528 | RDKit |
| Molar Refractivity | 69.72720000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 317.06234046 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
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MW = 317.22 g/mol. Edit any field — others recompute live.
