(Z)-2,4,6-trifluoro-N-(oxazolidin-2-ylidene)aniline

ID: ALA2286083

PubChem CID: 76330951

Max Phase: Preclinical

Molecular Formula: C9H7F3N2O

Molecular Weight: 216.16

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Fc1cc(F)c(/N=C2/NCCO2)c(F)c1

Standard InChI:  InChI=1S/C9H7F3N2O/c10-5-3-6(11)8(7(12)4-5)14-9-13-1-2-15-9/h3-4H,1-2H2,(H,13,14)

Standard InChI Key:  DQMMCIMIXHHCEQ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
   -0.3194  -11.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0546  -11.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8711  -11.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3178  -11.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9420  -10.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1267  -10.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1339  -11.1549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5058  -11.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1363  -12.6106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7148  -13.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4426  -12.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3136  -12.0089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3847   -9.6944    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1377  -10.9831    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2417  -12.5283    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
  1 14  1  0
  3 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2286083

   N-(2,4,6-trifluorophenyl)-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: 216.16

Molecular Weight (Monoisotopic): 216.0510

AlogP: 1.71

#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: 0.27

CX LogP: 2.21

CX LogD: 2.21

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.77

Np Likeness Score: -0.79

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