N-(4-(trifluoromethyl)benzyl)-4,5-dihydrooxazol-2-amine

ID: ALA2286098

PubChem CID: 76312843

Max Phase: Preclinical

Molecular Formula: C11H11F3N2O

Molecular Weight: 244.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  FC(F)(F)c1ccc(CNC2=NCCO2)cc1

Standard InChI:  InChI=1S/C11H11F3N2O/c12-11(13,14)9-3-1-8(2-4-9)7-16-10-15-5-6-17-10/h1-4H,5-7H2,(H,15,16)

Standard InChI Key:  QQDIQAPPLFGWBE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.7786  -19.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751  -18.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1959  -19.1158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2228  -19.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5785  -20.4341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8564  -21.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6733  -21.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000  -20.3906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0601  -18.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3641  -19.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3891  -20.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1160  -20.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8090  -19.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3058  -20.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0298  -20.0699    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2827  -21.2722    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0153  -20.8590    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  4  2  0
  1  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  1  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2286098

   N-[[4-(trifluoromethyl)phenyl]methyl]-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: 244.22

Molecular Weight (Monoisotopic): 244.0823

AlogP: 2.18

#Rotatable Bonds: 2

Polar Surface Area: 33.62

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.91

CX LogP: 2.56

CX LogD: 2.44

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.86

Np Likeness Score: -1.00

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