(2,6-Dichlorobenzylidene)(2-fluorophenyl)amine

ID: ALA2230056

PubChem CID: 44248527

Max Phase: Preclinical

Molecular Formula: C13H8Cl2FN

Molecular Weight: 268.12

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Fc1ccccc1/N=C/c1c(Cl)cccc1Cl

Standard InChI:  InChI=1S/C13H8Cl2FN/c14-10-4-3-5-11(15)9(10)8-17-13-7-2-1-6-12(13)16/h1-8H/b17-8+

Standard InChI Key:  AYSXRIOMBJXBJX-CAOOACKPSA-N

Molfile:  

     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
   12.1574  -18.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1563  -19.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8643  -19.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5740  -19.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5711  -18.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8625  -17.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2773  -17.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2742  -17.0515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9804  -16.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8601  -17.0575    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.6849  -17.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3906  -16.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3879  -15.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6737  -15.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9710  -15.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6851  -17.8669    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.2823  -19.5101    0.0000 Cl  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
  6 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  9  1  0
 11 16  1  0
  4 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2230056

   1-(2,6-dichlorophenyl)-N-(2-fluorophenyl)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: 268.12

Molecular Weight (Monoisotopic): 267.0018

AlogP: 4.88

#Rotatable Bonds: 2

Polar Surface Area: 12.36

Molecular Species: NEUTRAL

HBA: 1

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.20

CX LogD: 5.20

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.69

Np Likeness Score: -1.57

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