2,4-difluoro-1-(4-nitrophenoxy)benzene

ID: ALA4787246

Cas Number: 28280-37-7

PubChem CID: 3015409

Max Phase: Preclinical

Molecular Formula: C12H7F2NO3

Molecular Weight: 251.19

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=[N+]([O-])c1ccc(Oc2ccc(F)cc2F)cc1

Standard InChI:  InChI=1S/C12H7F2NO3/c13-8-1-6-12(11(14)7-8)18-10-4-2-9(3-5-10)15(16)17/h1-7H

Standard InChI Key:  BEVUWKGENAGXJN-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
   27.8608   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8596   -3.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5745   -3.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2908   -3.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2880   -2.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5727   -2.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0060   -3.7132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.7198   -3.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4316   -3.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1448   -3.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1440   -2.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4239   -2.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7135   -2.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8573   -2.0581    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   31.4316   -4.5364    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   27.1497   -2.0654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.1495   -1.2404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4353   -2.4781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
  9 15  1  0
 16 17  1  0
 16 18  2  0
  1 16  1  0
M  CHG  2  16   1  17  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4787246

   2,4-Difluoro-1-(4-nitrophenoxy)benzene

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: 251.19

Molecular Weight (Monoisotopic): 251.0394

AlogP: 3.67

#Rotatable Bonds: 3

Polar Surface Area: 52.37

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.70

CX LogD: 3.70

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.62

Np Likeness Score: -1.70

References

1. Makley LN,Johnson OT,Ghanakota P,Rauch JN,Osborn D,Wu TS,Cierpicki T,Carlson HA,Gestwicki JE.  (2021)  Chemical validation of a druggable site on Hsp27/HSPB1 using in silico solvent mapping and biophysical methods.,  34  [PMID:33549906] [10.1016/j.bmc.2020.115990]

Source

Source(1):

• Scientific Literature