Back to Search
Molecule
Andarine
CAS: 401900-40-1 · C19H18F3N3O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 401900-40-1
- Molecular Formula
- C19H18F3N3O6
- Molecular Mass
- 441.36 g/mol
Identifiers
CAS Registry Number
401900-40-1
SMILES
CC(O)=Nc1ccc(OC[C@](C)(O)C(O)=Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1
InChI Key
YVXVTLGIDOACBJ-SFHVURJKSA-N
InChI
InChI=1S/C19H18F3N3O6/c1-11(26)23-12-3-6-14(7-4-12)31-10-18(2,28)17(27)24-13-5-8-16(25(29)30)15(9-13)19(20,21)22/h3-9,28H,10H2,1-2H3,(H,23,26)(H,24,27)/t18-/m0/s1
Names and Synonyms
- Andarine Synonym
- Propanamide, 3-[4-(acetylamino)phenoxy]-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-, (2S)- Synonym
- (2S)-3-[4-(Acetylamino)phenoxy]-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide Synonym
- N-[4-Nitro-3-(trifluoromethyl)phenyl]-(2S)-3-[4-(acetylamino)phenoxy]-2-hydroxy-2-methylpropanamide Synonym
- S 4 Synonym
- Andarine Synonym
- SARM S-4 Synonym
- GTx 007 Synonym
- (2S)-3-(4-Acetamidophenoxy)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 441.36 g/mol | CAS Common Chemistry |
| 441.3620000000001 g/mol | RDKit | |
| 441.362 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1=CC=C(OCC(O)(C(=O)NC2=CC=C(C(=C2)C(F)(F)F)N(=O)=O)C)C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C19H18F3N3O6/c1-11(26)23-12-3-6-14(7-4-12)31-10-18(2,28)17(27)24-13-5-8-16(25(29)30)15(9-13)19(20,21)22/h3-9,28H,10H2,1-2H3,(H,23,26)(H,24,27)/t18-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YVXVTLGIDOACBJ-SFHVURJKSA-N | CAS Common Chemistry |
| Melting Point | 70-74 °C | CAS Common Chemistry |
| Name | Andarine | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 137.78000000000003 Ų | RDKit |
| 137.78 Ų | RDKit | |
| 132.94 Ų | chempirical lib | |
| LogP | 4.639500000000003 | RDKit |
| 4.6395 | RDKit | |
| Molar Refractivity | 105.78080000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2632 | RDKit |
| 0.26 | chempirical lib | |
| Exact Mass | 441.114769956 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 441.36 g/mol. Edit any field — others recompute live.
