N-(3-(trifluoromethyl)benzyl)-4,5-dihydrooxazol-2-amine

ID: ALA2286092

PubChem CID: 76334535

Max Phase: Preclinical

Molecular Formula: C11H11F3N2O

Molecular Weight: 244.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  FC(F)(F)c1cccc(CNC2=NCCO2)c1

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

Standard InChI Key:  KEWBRKJAKRHSBP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
    7.8374  -15.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5339  -14.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2547  -15.2527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2815  -16.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6373  -16.5710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9152  -17.3395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7320  -17.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9587  -16.5276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1189  -14.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4229  -15.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4478  -16.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1747  -16.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8678  -16.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7030  -14.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6781  -14.1377    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0081  -15.3845    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9898  -14.5444    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
 10 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2286092

   2-[3-(Trifluoromethyl)benzylamino]-2-oxazoline

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: -1.26

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