(Z)-2,6-difluoro-N-(oxazolidin-2-ylidene)aniline

ID: ALA2286079

PubChem CID: 76327295

Max Phase: Preclinical

Molecular Formula: C9H8F2N2O

Molecular Weight: 198.17

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Fc1cccc(F)c1/N=C1/NCCO1

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

Standard InChI Key:  KBTQOCSBXYUDFO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 14 15  0  0  0  0  0  0  0  0999 V2000
   16.6343   -6.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0051   -6.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8217   -6.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2683   -6.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8925   -5.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0772   -5.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0844   -6.1568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4563   -6.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0868   -7.6126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6654   -8.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3931   -7.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2641   -7.0108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3353   -4.6963    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.1922   -7.5302    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
  3 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2286079

   N-(2,6-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: 0.25

CX LogP: 2.07

CX LogD: 2.07

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.74

Np Likeness Score: -0.67

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