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Molecule
4-[3-[4-Cyano-3-(Trifluoromethyl)Phenyl]-5,5-Dimethyl-4-Oxo-2-Thioxo-1-Imidazolidinyl]-2-Fluorobenzamide
CAS: 1242137-16-1 · C20H14F4N4O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1242137-16-1
- Molecular Formula
- C20H14F4N4O2S
- Molecular Mass
- 450.42 g/mol
Identifiers
CAS Registry Number
1242137-16-1
SMILES
CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(C(=N)O)c(F)c1
InChI Key
JSFOGZGIBIQRPU-UHFFFAOYSA-N
InChI
InChI=1S/C20H14F4N4O2S/c1-19(2)17(30)27(11-4-3-10(9-25)14(7-11)20(22,23)24)18(31)28(19)12-5-6-13(16(26)29)15(21)8-12/h3-8H,1-2H3,(H2,26,29)
Names and Synonyms
- 4-[3-[4-Cyano-3-(Trifluoromethyl)Phenyl]-5,5-Dimethyl-4-Oxo-2-Thioxo-1-Imidazolidinyl]-2-Fluorobenzamide Systematic Name
- Benzamide, 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-thioxo-1-imidazolidinyl]-2-fluoro- Synonym
- 4-[3-[4-Cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-thioxo-1-imidazolidinyl]-2-fluorobenzamide Synonym
- N-Desmethylenzalutamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 450.42 g/mol | CAS Common Chemistry |
| 450.4170000000001 g/mol | RDKit | |
| 450.417 g/mol | RDKit | |
| 450.41 g/mol | chempirical lib | |
| Canonical SMILES | N#CC1=CC=C(C=C1C(F)(F)F)N2C(=O)C(N(C3=CC=C(C(=O)N)C(F)=C3)C2=S)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C20H14F4N4O2S/c1-19(2)17(30)27(11-4-3-10(9-25)14(7-11)20(22,23)24)18(31)28(19)12-5-6-13(16(26)29)15(21)8-12/h3-8H,1-2H3,(H2,26,29) | CAS Common Chemistry |
| InChI Key | InChIKey=JSFOGZGIBIQRPU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-[3-[4-Cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-thioxo-1-imidazolidinyl]-2-fluorobenzamide | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 91.42 Ų | RDKit |
| 99.32 Ų | chempirical lib | |
| LogP | 4.516250000000003 | RDKit |
| 4.5163 | RDKit | |
| Molar Refractivity | 108.65850000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 450.077359568 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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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 = 450.42 g/mol. Edit any field — others recompute live.
