(2,6-Dichlorobenzylidene)(3-fluorophenyl)amine

ID: ALA2230055

PubChem CID: 44248532

Max Phase: Preclinical

Molecular Formula: C13H8Cl2FN

Molecular Weight: 268.12

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Fc1cccc(/N=C/c2c(Cl)cccc2Cl)c1

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

Standard InChI Key:  XTXQLMISKJOYAU-CAOOACKPSA-N

Molfile:  

     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
    6.3710  -18.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3699  -19.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0779  -19.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7876  -19.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7848  -18.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761  -17.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4909  -17.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4878  -16.9938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1940  -16.5825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0737  -16.9998    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.8985  -16.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6042  -16.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6016  -15.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8873  -15.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1846  -15.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3132  -16.9877    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4959  -19.4524    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
 12 16  1  0
  4 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2230055

   1-(2,6-dichlorophenyl)-N-(3-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: 0.64

CX LogP: 5.20

CX LogD: 5.20

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.69

Np Likeness Score: -1.73

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