3-Fluorophenyl t-butyl nitrone

ID: ALA4554552

PubChem CID: 15748954

Max Phase: Preclinical

Molecular Formula: C11H14FNO

Molecular Weight: 195.24

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(C)/[N+]([O-])=C/c1cccc(F)c1

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

Standard InChI Key:  IIUMYGRCEAEUFA-JYRVWZFOSA-N

Molfile:  

 
     RDKit          2D

 14 14  0  0  0  0  0  0  0  0999 V2000
   31.9073   -7.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6195   -7.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3237   -7.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3237   -8.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6179   -9.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9073   -8.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0317   -9.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7439   -8.7922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.4520   -9.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1601   -8.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4520  -10.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1601   -9.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7439   -7.9728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.6195   -6.7467    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
M  CHG  2   8   1  13  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4554552

   N-tert-butyl-1-(3-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: 1.16

CX Basic pKa: ┄

CX LogP: -0.30

CX LogD: 1.72

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.29

Np Likeness Score: -0.97

References

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

Source

Source(1):

• Patent Bioactivity Data