(Z)-N-(oxazolidin-2-ylidene)-2,5-bis(trifluoromethyl)aniline

ID: ALA2286078

PubChem CID: 76334534

Max Phase: Preclinical

Molecular Formula: C11H8F6N2O

Molecular Weight: 298.19

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  FC(F)(F)c1ccc(C(F)(F)F)c(/N=C2/NCCO2)c1

Standard InChI:  InChI=1S/C11H8F6N2O/c12-10(13,14)6-1-2-7(11(15,16)17)8(5-6)19-9-18-3-4-20-9/h1-2,5H,3-4H2,(H,18,19)

Standard InChI Key:  AQUJESDXUCEODH-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
   11.5537   -6.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9245   -7.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7410   -7.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1877   -6.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8119   -5.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9966   -5.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0038   -6.5035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3757   -7.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0062   -7.9592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5848   -8.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3125   -8.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1835   -7.3575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2546   -5.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4787   -7.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6627   -7.7466    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.8489   -8.5188    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.0708   -5.0830    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.8811   -4.3162    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.6570   -4.3295    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0651   -8.4938    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
 14 15  1  0
 14 16  1  0
 13 17  1  0
 13 18  1  0
 13 19  1  0
 14 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2286078

   N-[2,5-bis(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: 298.19

Molecular Weight (Monoisotopic): 298.0541

AlogP: 3.33

#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: 4.42

CX LogP: 3.54

CX LogD: 3.54

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.81

Np Likeness Score: -0.85

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