(2-Fluorophenyl)(3-nitrobenzylidene)amine

ID: ALA2230051

PubChem CID: 310079

Max Phase: Preclinical

Molecular Formula: C13H9FN2O2

Molecular Weight: 244.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=[N+]([O-])c1cccc(/C=N/c2ccccc2F)c1

Standard InChI:  InChI=1S/C13H9FN2O2/c14-12-6-1-2-7-13(12)15-9-10-4-3-5-11(8-10)16(17)18/h1-9H/b15-9+

Standard InChI Key:  IEVXEDLEQKWXFQ-OQLLNIDSSA-N

Molfile:  

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
   18.3111  -12.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3100  -13.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0180  -13.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7277  -13.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7248  -12.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0162  -12.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4310  -12.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4279  -11.2693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1341  -10.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8386  -11.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5443  -10.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5416  -10.0389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8274   -9.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1247  -10.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8388  -12.0847    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.6026  -12.0932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8950  -12.5019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6024  -11.2760    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
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 10 15  1  0
 16 17  2  0
 16 18  1  0
  1 16  1  0
M  CHG  2  16   1  18  -1
M  END

Alternative Forms

1. Parent:

   

   ALA2230051

   N-(2-fluorophenyl)-1-(3-nitrophenyl)methanimine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 244.22

Molecular Weight (Monoisotopic): 244.0648

AlogP: 3.48

#Rotatable Bonds: 3

Polar Surface Area: 55.50

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.93

CX LogD: 3.93

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.47

Np Likeness Score: -1.99

References

1. Aggarwal N, Kumar R, Dureja P, Rawat DS..  (2009)  Schiff bases as potential fungicides and nitrification inhibitors.,  57  (18): [PMID:19702271] [10.1021/jf902035w]

Source

Source(1):

• Scientific Literature