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Molecule
(2S)-3-(4-Chloro-3-Fluorophenoxy)-N-[4-Cyano-3-(Trifluoromethyl)Phenyl]-2-Hydroxy-2-Methylpropanamide
CAS: 1010396-29-8 · C18H13ClF4N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1010396-29-8
- Molecular Formula
- C18H13ClF4N2O3
- Molecular Mass
- 416.76 g/mol
Identifiers
CAS Registry Number
1010396-29-8
SMILES
C[C@](O)(COc1ccc(Cl)c(F)c1)C(O)=Nc1ccc(C#N)c(C(F)(F)F)c1
InChI Key
SSFVOEAXHZGTRJ-KRWDZBQOSA-N
InChI
InChI=1S/C18H13ClF4N2O3/c1-17(27,9-28-12-4-5-14(19)15(20)7-12)16(26)25-11-3-2-10(8-24)13(6-11)18(21,22)23/h2-7,27H,9H2,1H3,(H,25,26)/t17-/m0/s1
Names and Synonyms
- (2S)-3-(4-Chloro-3-Fluorophenoxy)-N-[4-Cyano-3-(Trifluoromethyl)Phenyl]-2-Hydroxy-2-Methylpropanamide Synonym
- Propanamide, 3-(4-chloro-3-fluorophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-, (2S)- Synonym
- (2S)-3-(4-Chloro-3-fluorophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide Synonym
- S 23 Synonym
- S 23 (contraceptive) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 416.76 g/mol | CAS Common Chemistry |
| 416.7580000000001 g/mol | RDKit | |
| 416.758 g/mol | RDKit | |
| 416.755 g/mol | chempirical lib | |
| Canonical SMILES | N#CC1=CC=C(C=C1C(F)(F)F)NC(=O)C(O)(C)COC2=CC=C(Cl)C(F)=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C18H13ClF4N2O3/c1-17(27,9-28-12-4-5-14(19)15(20)7-12)16(26)25-11-3-2-10(8-24)13(6-11)18(21,22)23/h2-7,27H,9H2,1H3,(H,25,26)/t17-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SSFVOEAXHZGTRJ-KRWDZBQOSA-N | CAS Common Chemistry |
| Melting Point | 119-121 °C | CAS Common Chemistry |
| Name | (2S)-3-(4-Chloro-3-fluorophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 85.84 Ų | RDKit |
| LogP | 4.787580000000002 | RDKit |
| 4.7876 | RDKit | |
| Molar Refractivity | 93.41160000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 416.05508283600005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| 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 = 416.76 g/mol. Edit any field — others recompute live.
