N-[4-Cyano-3-(trifluoromethyl)phenyl]-2,3-dihydroxy-2-methylpropanamide - CAS 316373-92-9
Catalog: |
BB062572 |
Product Name: |
N-[4-Cyano-3-(trifluoromethyl)phenyl]-2,3-dihydroxy-2-methylpropanamide |
CAS: |
316373-92-9 |
Synonyms: |
N-[4-cyano-3-(trifluoromethyl)phenyl]-2,3-dihydroxy-2-methylpropanamide; N-[4-cyano-3-trifluoromethyl-phenyl]-2,3-dihydroxy-2-methyl-propionamide |
IUPAC Name: | N-[4-cyano-3-(trifluoromethyl)phenyl]-2,3-dihydroxy-2-methylpropanamide |
Description: | N-[4-Cyano-3-(trifluoromethyl)phenyl]-2,3-dihydroxy-2-methylpropanamide is used as a reagent in the preparation of bicalutamide by coupling with sodium p-fluorobenzenesulfinate. |
Molecular Weight: | 288.22 |
Molecular Formula: | C12H11F3N2O3 |
Canonical SMILES: | CC(CO)(C(=O)NC1=CC(=C(C=C1)C#N)C(F)(F)F)O |
InChI: | InChI=1S/C12H11F3N2O3/c1-11(20,6-18)10(19)17-8-3-2-7(5-16)9(4-8)12(13,14)15/h2-4,18,20H,6H2,1H3,(H,17,19) |
InChI Key: | IIBBSRFFFOOJBY-UHFFFAOYSA-N |
Melting Point: | 114 - 116°C |
Solubility: | Acetonitrile (Slightly), Methanol (Slightly) |
Appearance: | White to Off-White Solid |
Storage: | -20°C, Inert atmosphere |
References: | Thijs, L., et al. U.S. Pat. Appl. Publ. 23pp. (2004). |
Complexity: | 418 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 288.0721767 |
Formal Charge: | 0 |
Heavy Atom Count: | 20 |
Hydrogen Bond Acceptor Count: | 7 |
Hydrogen Bond Donor Count: | 3 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 288.0721767 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 93.4Ų |
Undefined Atom Stereocenter Count: | 1 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.1 |
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