Back to Search
(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
Loading 3D structure...
Basic Information
CAS Registry Number:
1010396-29-8
Molecular Formula:
C18H13ClF4N2O3
Molecular Mass:
416.76 g/mol
Names and Synonyms:
(2S)-3-(4-Chloro-3-Fluorophenoxy)-N-[4-Cyano-3-(Trifluoromethyl)Phenyl]-2-Hydroxy-2-Methylpropanamide
Propanamide, 3-(4-chloro-3-fluorophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-, (2S)-
(2S)-3-(4-Chloro-3-fluorophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
S 23
S 23 (contraceptive)
Identifiers:
SMILES:
C[C@](O)(COc1ccc(Cl)c(F)c1)C(O)=Nc1ccc(C#N)c(C(F)(F)F)c1
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
Key Properties
Melting Point
119-121 °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 | 416.76 g/mol | CAS Common Chemistry |
| 416.7580000000001 g/mol | RDKit | |
| 416.05508283600005 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 93.41160000000002 | RDKit |
