(Z)-N-(oxazolidin-2-ylidene)-4-(trifluoromethyl)aniline

ID: ALA2286071

PubChem CID: 76320064

Max Phase: Preclinical

Molecular Formula: C10H9F3N2O

Molecular Weight: 230.19

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  FC(F)(F)c1ccc(/N=C2/NCCO2)cc1

Standard InChI:  InChI=1S/C10H9F3N2O/c11-10(12,13)7-1-3-8(4-2-7)15-9-14-5-6-16-9/h1-4H,5-6H2,(H,14,15)

Standard InChI Key:  MWVQNDBNMCFZKW-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
   11.4423   -1.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8131   -2.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6296   -2.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0763   -1.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7005   -1.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8851   -0.9811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8924   -1.7943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2643   -2.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8948   -3.2501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4733   -3.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2010   -3.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0721   -2.6483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6262   -1.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2553   -0.8944    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1811   -2.3078    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8063   -1.6179    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
  1 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2286071

   N-[4-(trifluoromethyl)phenyl]-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: 230.19

Molecular Weight (Monoisotopic): 230.0667

AlogP: 2.31

#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: 7.26

CX LogP: 2.66

CX LogD: 2.43

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.80

Np Likeness Score: -1.01

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