4-Trifluoromethylphenyl t-butyl nitrone

ID: ALA4563763

PubChem CID: 11817416

Max Phase: Preclinical

Molecular Formula: C12H14F3NO

Molecular Weight: 245.24

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(C)/[N+]([O-])=C/c1ccc(C(F)(F)F)cc1

Standard InChI:  InChI=1S/C12H14F3NO/c1-11(2,3)16(17)8-9-4-6-10(7-5-9)12(13,14)15/h4-8H,1-3H3/b16-8-

Standard InChI Key:  SNWHLSIUZACNST-PXNMLYILSA-N

Molfile:  

 
     RDKit          2D

 17 17  0  0  0  0  0  0  0  0999 V2000
   21.4820   -2.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1941   -2.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8983   -2.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8983   -3.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1925   -3.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4820   -3.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6063   -3.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3144   -3.3608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.0266   -3.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7347   -3.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0266   -4.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7347   -4.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3144   -2.5413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7739   -2.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0658   -2.5419    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.7739   -1.3148    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.0658   -1.7225    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  6  5  2  0
  1  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  8 13  1  0
  1 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
M  CHG  2   8   1  13  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4563763

   N-tert-butyl-1-[4-(trifluoromethyl)phenyl]methanimine Oxide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 245.24

Molecular Weight (Monoisotopic): 245.1027

AlogP: 3.43

#Rotatable Bonds: 1

Polar Surface Area: 26.07

Molecular Species: ACID

HBA: 1

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 1.04

CX Basic pKa: ┄

CX LogP: 0.44

CX LogD: 2.46

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.32

Np Likeness Score: -0.72

References

1.  (2013)  Compositions and methods of inhibiting retinal degeneration, 

Source

Source(1):

• Patent Bioactivity Data