3,5-Difluorophenyl t-butyl nitrone

ID: ALA4445639

PubChem CID: 89771988

Max Phase: Preclinical

Molecular Formula: C11H13F2NO

Molecular Weight: 213.23

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(C)/[N+]([O-])=C/c1cc(F)cc(F)c1

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

Standard InChI Key:  BMHFJLBOSWJAMW-AUWJEWJLSA-N

Molfile:  

 
     RDKit          2D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.7732  -14.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4812  -13.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1895  -14.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1895  -15.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4838  -15.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7732  -15.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0652  -15.5735    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8976  -15.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6057  -15.1605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3179  -15.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0260  -15.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3179  -16.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0260  -15.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6057  -14.3411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4812  -13.1150    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
  6  7  1  0
  4  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  9 14  1  0
  2 15  1  0
M  CHG  2   9   1  14  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4445639

   N-tert-butyl-1-(3,5-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: 0.18

CX Basic pKa: ┄

CX LogP: -0.16

CX LogD: 1.87

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.30

Np Likeness Score: -0.76

References

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

Source

Source(1):

• Patent Bioactivity Data