3,4-Difluorophenyl t-butyl nitrone

ID: ALA4460257

PubChem CID: 20640186

Max Phase: Preclinical

Molecular Formula: C11H13F2NO

Molecular Weight: 213.23

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(C)/[N+]([O-])=C/c1ccc(F)c(F)c1

Standard InChI:  InChI=1S/C11H13F2NO/c1-11(2,3)14(15)7-8-4-5-9(12)10(13)6-8/h4-7H,1-3H3/b14-7-

Standard InChI Key:  UDGLEOVYEDTMAT-AUWJEWJLSA-N

Molfile:  

 
     RDKit          2D

 15 15  0  0  0  0  0  0  0  0999 V2000
   13.3121  -13.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0201  -13.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7284  -13.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7284  -14.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0227  -14.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3121  -14.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4365  -14.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1446  -14.5538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8568  -14.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5648  -14.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8568  -15.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5648  -15.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1446  -13.7344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0201  -12.5083    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.6041  -13.3232    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
  2 14  1  0
  1 15  1  0
M  CHG  2   8   1  13  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4460257

   N-tert-butyl-1-(3,4-difluorophenyl)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: 213.23

Molecular Weight (Monoisotopic): 213.0965

AlogP: 2.69

#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: 0.68

CX Basic pKa: ┄

CX LogP: -0.16

CX LogD: 1.87

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.30

Np Likeness Score: -1.05

References

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

Source

Source(1):

• Patent Bioactivity Data