trans-2-fluoro-2-(4-(trifluoromethyl)phenyl)cyclopropanamine

ID: ALA4741170

PubChem CID: 25147685

Max Phase: Preclinical

Molecular Formula: C10H9F4N

Molecular Weight: 219.18

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NC1CC1(F)c1ccc(C(F)(F)F)cc1

Standard InChI:  InChI=1S/C10H9F4N/c11-9(5-8(9)15)6-1-3-7(4-2-6)10(12,13)14/h1-4,8H,5,15H2

Standard InChI Key:  UHPFUDXNUSLKBE-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
   24.0768  -25.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0757  -26.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7837  -26.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4934  -26.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4906  -25.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7819  -25.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1967  -25.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0126  -25.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6013  -24.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4856  -24.9367    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   27.7224  -25.7470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3677  -26.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6603  -26.5805    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.3670  -27.8069    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.6544  -27.3924    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
  5  7  1  0
  8  7  1  0
  9  8  1  0
  7  9  1  0
  7 10  1  0
  8 11  1  0
  2 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4741170

   trans-2-Fluoro-2-(p-trifluoromethylphenyl)cyclopropylamine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 219.18

Molecular Weight (Monoisotopic): 219.0671

AlogP: 2.60

#Rotatable Bonds: 1

Polar Surface Area: 26.02

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.19

CX LogP: 2.11

CX LogD: 1.25

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.72

Np Likeness Score: -0.45

References

1. Schinor B,Hruschka S,Daniliuc CG,Schepmann D,Wünsch B,Haufe G.  (2020)  Fluorinated 2-Arylcyclopropan-1-amines - A new class of sigma receptor ligands.,  28  (22): [PMID:33007549] [10.1016/j.bmc.2020.115726]

2. Schinor B,Hruschka S,Daniliuc CG,Schepmann D,Wünsch B,Haufe G.  (2020)  Fluorinated 2-Arylcyclopropan-1-amines - A new class of sigma receptor ligands.,  28  (22): [PMID:33007549] [10.1016/j.bmc.2020.115726]

Source

Source(1):

• Scientific Literature