(Z)-2,5-difluoro-N-(oxazolidin-2-ylidene)aniline

ID: ALA2286077

PubChem CID: 76327294

Max Phase: Preclinical

Molecular Formula: C9H8F2N2O

Molecular Weight: 198.17

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Fc1ccc(F)c(/N=C2/NCCO2)c1

Standard InChI:  InChI=1S/C9H8F2N2O/c10-6-1-2-7(11)8(5-6)13-9-12-3-4-14-9/h1-2,5H,3-4H2,(H,12,13)

Standard InChI Key:  RBJXTNJUVACAFY-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 14 15  0  0  0  0  0  0  0  0999 V2000
    5.3381   -6.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7089   -7.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5254   -7.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9721   -6.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5963   -5.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7810   -5.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7882   -6.5654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1601   -7.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7906   -8.0212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3691   -8.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0969   -8.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9679   -7.4194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0390   -5.1049    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2631   -7.8522    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
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  8  1  0
  5 13  1  0
  2 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2286077

   N-(2,5-difluorophenyl)-4,5-dihydro-1,3-oxazol-2-amine

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: 198.17

Molecular Weight (Monoisotopic): 198.0605

AlogP: 1.57

#Rotatable Bonds: 1

Polar Surface Area: 33.62

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.52

CX LogP: 2.07

CX LogD: 2.07

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.74

Np Likeness Score: -1.21

References

1. HIRASHIMA A, PAN C, KATAFUCHI Y, TANIGUCHI E, ETO M.  (1996)  Synthesis and Octopaminergic-Agonist Activity of 2-(Arylimino)oxazolidines and 2-(Substituted Benzylamino)-2-oxazolines,  21  (4): [10.1584/jpestics.21.419]

Source

Source(1):

• Scientific Literature