2-((2,4-Difluorobenzyl)(phenyl)amino)acetonitrile

ID: ALA3621208

PubChem CID: 122191170

Max Phase: Preclinical

Molecular Formula: C15H12F2N2

Molecular Weight: 258.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#CCN(Cc1ccc(F)cc1F)c1ccccc1

Standard InChI:  InChI=1S/C15H12F2N2/c16-13-7-6-12(15(17)10-13)11-19(9-8-18)14-4-2-1-3-5-14/h1-7,10H,9,11H2

Standard InChI Key:  ORPPXDACLJUYHF-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
    5.1972   -1.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8999   -0.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8934   -5.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1924   -6.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4915   -5.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4915   -3.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1925   -3.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2346   -2.1154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8542   -5.8570    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5307   -5.8571    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  4  9  2  0
  3  4  1  0
 10 11  1  0
  3 10  1  0
  2  3  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  1 17  3  0
 12 18  1  0
 14 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3621208

   ---

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: 258.27

Molecular Weight (Monoisotopic): 258.0969

AlogP: 3.49

#Rotatable Bonds: 4

Polar Surface Area: 27.03

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.63

CX LogD: 3.63

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.78

Np Likeness Score: -1.87

References

1. Dai L, Zhang H, Nagarajan S, Rasheed S, Zhou C.  (2015)  Synthesis of tetrazole compounds as a novel type of potential antimicrobial agents and their synergistic effects with clinical drugs and interactions with calf thymus DNA,  6  (1): [10.1039/C4MD00266K]

Source

Source(1):

• Scientific Literature