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Molecule
Sorafenib
CAS: 284461-73-0 · C21H16ClF3N4O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 284461-73-0
- Molecular Formula
- C21H16ClF3N4O3
- Molecular Mass
- 464.83 g/mol
Identifiers
CAS Registry Number
284461-73-0
SMILES
CNC(=O)c1cc(Oc2ccc(NC(O)=Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
InChI Key
MLDQJTXFUGDVEO-UHFFFAOYSA-N
InChI
InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)
Names and Synonyms
- Sorafenib Common Name
- 2-Pyridinecarboxamide, 4-[4-[[[[4-chloro-3-(trifluoromethyl)phenyl]amino]carbonyl]amino]phenoxy]-N-methyl- Synonym
- BAY 43-9006 Synonym
- Sorafenib Synonym
- N-[4-Chloro-3-(trifluoromethyl)phenyl]-N′-[4-[2-(N-methylcarbamoyl)-4-pyridyloxy]phenyl]urea Synonym
- Nevaxar Synonym
- 4-[4-[[[[4-Chloro-3-(trifluoromethyl)phenyl]amino]carbonyl]amino]phenoxy]-N-methyl-2-pyridinecarboxamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 464.83 g/mol | CAS Common Chemistry |
| 464.83100000000013 g/mol | RDKit | |
| 464.831 g/mol | RDKit | |
| 464.828 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC1=CC=C(OC=2C=CN=C(C2)C(=O)NC)C=C1)NC3=CC=C(Cl)C(=C3)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31) | CAS Common Chemistry |
| InChI Key | InChIKey=MLDQJTXFUGDVEO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 215 °C | CAS Common Chemistry |
| Name | Sorafenib | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 95.84 Ų | RDKit |
| 95.31 Ų | chempirical lib | |
| LogP | 5.5633000000000035 | RDKit |
| 5.5633 | RDKit | |
| Molar Refractivity | 113.9437 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0952 | RDKit |
| 0.1 | chempirical lib | |
| Exact Mass | 464.086302712 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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 = 464.83 g/mol. Edit any field — others recompute live.
