(2,6-Dichlorobenzylidene)(4-fluorophenyl)amine

ID: ALA2230054

PubChem CID: 964571

Max Phase: Preclinical

Molecular Formula: C13H8Cl2FN

Molecular Weight: 268.12

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Fc1ccc(/N=C/c2c(Cl)cccc2Cl)cc1

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

Standard InChI Key:  PVVWGNIOVJHTDJ-CAOOACKPSA-N

Molfile:  

     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.8069  -18.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8057  -18.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5206  -19.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2370  -18.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2341  -18.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5188  -17.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9471  -17.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9440  -16.8395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568  -16.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5162  -16.8455    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3681  -16.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0805  -16.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0779  -15.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3568  -15.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473  -15.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9521  -19.3215    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7902  -15.1812    0.0000 F   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
  4 16  1  0
 13 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2230054

   1-(2,6-dichlorophenyl)-N-(4-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: 1.41

CX LogP: 5.20

CX LogD: 5.20

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.69

Np Likeness Score: -1.70

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