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Molecule
N-[4-Cyano-3-(Trifluoromethyl)Phenyl]-3-[(4-Fluorophenyl)Thio]-2-Hydroxy-2-Methylpropanamide
CAS: 90356-78-8 · C18H14F4N2O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 90356-78-8
- Molecular Formula
- C18H14F4N2O2S
- Molecular Mass
- 398.38 g/mol
Identifiers
CAS Registry Number
90356-78-8
SMILES
CC(O)(CSc1ccc(F)cc1)C(O)=Nc1ccc(C#N)c(C(F)(F)F)c1
InChI Key
GCGWWKKSGPETMI-UHFFFAOYSA-N
InChI
InChI=1S/C18H14F4N2O2S/c1-17(26,10-27-14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)
Names and Synonyms
- N-[4-Cyano-3-(Trifluoromethyl)Phenyl]-3-[(4-Fluorophenyl)Thio]-2-Hydroxy-2-Methylpropanamide Systematic Name
- Propanamide, N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)thio]-2-hydroxy-2-methyl- Synonym
- Propanamide, N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)thio]-2-hydroxy-2-methyl-, (±)- Synonym
- N-[4-Cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)thio]-2-hydroxy-2-methylpropanamide Synonym
- N-[4-Cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenylsulfanyl)-2-hydroxy-2-methylpropionamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 398.38 g/mol | CAS Common Chemistry |
| 398.3810000000001 g/mol | RDKit | |
| 398.381 g/mol | RDKit | |
| 400.267 g/mol | chempirical lib | |
| Canonical SMILES | N#CC1=CC=C(C=C1C(F)(F)F)NC(=O)C(O)(C)CSC2=CC=C(F)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C18H14F4N2O2S/c1-17(26,10-27-14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25) | CAS Common Chemistry |
| InChI Key | InChIKey=GCGWWKKSGPETMI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 116-117 °C | CAS Common Chemistry |
| Name | N-[4-Cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)thio]-2-hydroxy-2-methylpropanamide | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 76.61 Ų | RDKit |
| LogP | 4.847480000000002 | RDKit |
| 4.8475 | RDKit | |
| Molar Refractivity | 93.63060000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| Exact Mass | 398.071211568 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 398.38 g/mol. Edit any field — others recompute live.
