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

ID: ALA2286088

PubChem CID: 50913998

Max Phase: Preclinical

Molecular Formula: C11H11F3N2O

Molecular Weight: 244.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  FC(F)(F)c1ccccc1CNC1=NCCO1

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

Standard InChI Key:  DVBUXFMCFNEQDI-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
   26.1045  -11.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8010  -11.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5218  -11.7611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.5486  -12.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9044  -13.0794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1823  -13.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9991  -13.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2258  -13.0359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3860  -11.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6900  -11.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7150  -12.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4418  -13.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1349  -12.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3621  -10.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0576  -10.1729    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.6428  -10.2143    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.3577   -9.7815    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
  9 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2286088

   N-[[2-(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: 6.90

CX LogP: 2.56

CX LogD: 2.44

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.86

Np Likeness Score: -1.12

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