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Flutamide
CAS: 13311-84-7 | C11H11F3N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13311-84-7
Molecular Formula:
C11H11F3N2O3
Molecular Mass:
276.21 g/mol
Names and Synonyms:
Flutamide
Propanamide, 2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-
m-Propionotoluidide, α,α,α-trifluoro-2-methyl-4′-nitro-
2-Methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
Sch 13521
4′-Nitro-3′-trifluoromethylisobutyranilide
N-(Isopropylcarbonyl)-4-nitro-3-trifluoromethylaniline
4-Nitro-3-(trifluoromethyl)isobutyranilide
Flutamide
Niftolide
Niftholide
Eulexin
Euflex
Flucinom
NSC 147834
NSC 215876
Odyne
Grisetin
Flutopharm
Identifiers:
SMILES:
CC(C)C(O)=Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
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)
Key Properties
Melting Point
110-111 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 276.21 g/mol | CAS Common Chemistry |
| 276.21399999999994 g/mol | RDKit | |
| 276.07217687200006 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 |
| LogP | 3.8576000000000024 | RDKit |
| Molar Refractivity | 62.66020000000002 | RDKit |
