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Molecule
Flutamide
CAS: 13311-84-7 · C11H11F3N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13311-84-7
- Molecular Formula
- C11H11F3N2O3
- Molecular Mass
- 276.21 g/mol
Identifiers
CAS Registry Number
13311-84-7
SMILES
CC(C)C(O)=Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChI Key
MKXKFYHWDHIYRV-UHFFFAOYSA-N
InChI
InChI=1S/C11H11F3N2O3/c1-6(2)10(17)15-7-3-4-9(16(18)19)8(5-7)11(12,13)14/h3-6H,1-2H3,(H,15,17)
Names and Synonyms
- Flutamide Synonym
- Propanamide, 2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]- Synonym
- m-Propionotoluidide, α,α,α-trifluoro-2-methyl-4′-nitro- Synonym
- 2-Methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide Synonym
- Sch 13521 Synonym
- 4′-Nitro-3′-trifluoromethylisobutyranilide Synonym
- N-(Isopropylcarbonyl)-4-nitro-3-trifluoromethylaniline Synonym
- 4-Nitro-3-(trifluoromethyl)isobutyranilide Synonym
- Flutamide Synonym
- Niftolide Synonym
- Niftholide Synonym
- Eulexin Synonym
- Euflex Synonym
- Flucinom Synonym
- NSC 147834 Synonym
- NSC 215876 Synonym
- Odyne Synonym
- Grisetin Synonym
- Flutopharm Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 276.21 g/mol | CAS Common Chemistry |
| 276.21399999999994 g/mol | RDKit | |
| 276.214 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1=CC=C(C(=C1)C(F)(F)F)N(=O)=O)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H11F3N2O3/c1-6(2)10(17)15-7-3-4-9(16(18)19)8(5-7)11(12,13)14/h3-6H,1-2H3,(H,15,17) | CAS Common Chemistry |
| InChI Key | InChIKey=MKXKFYHWDHIYRV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 110-111 °C | CAS Common Chemistry |
| Name | Flutamide | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 75.73 Ų | RDKit |
| 70.89 Ų | chempirical lib | |
| LogP | 3.8576000000000024 | RDKit |
| 3.8576 | RDKit | |
| Molar Refractivity | 62.66020000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 276.07217687200006 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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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60
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 = 276.21 g/mol. Edit any field — others recompute live.
