2-Fluorophenyl t-butyl nitrone

ID: ALA4468736

PubChem CID: 20640185

Max Phase: Preclinical

Molecular Formula: C11H14FNO

Molecular Weight: 195.24

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(C)/[N+]([O-])=C/c1ccccc1F

Standard InChI:  InChI=1S/C11H14FNO/c1-11(2,3)13(14)8-9-6-4-5-7-10(9)12/h4-8H,1-3H3/b13-8-

Standard InChI Key:  VDXPZZPESMKOGH-JYRVWZFOSA-N

Molfile:  

 
     RDKit          2D

 14 14  0  0  0  0  0  0  0  0999 V2000
   22.5571   -8.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2692   -7.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9734   -8.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9734   -8.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2677   -9.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5571   -8.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6815   -9.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3937   -8.9945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.1018   -9.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8098   -8.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1018  -10.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8098   -9.8139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3937   -8.1750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6815   -7.7674    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
  3 14  1  0
M  CHG  2   8   1  13  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4468736

   N-tert-butyl-1-(2-fluorophenyl)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: 195.24

Molecular Weight (Monoisotopic): 195.1059

AlogP: 2.55

#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: 0.27

CX Basic pKa: ┄

CX LogP: -0.30

CX LogD: 1.72

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.29

Np Likeness Score: -1.02

References

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

Source

Source(1):

• Patent Bioactivity Data