trans-2-(3,4-dimethoxyphenyl)-2-fluorocyclopropanamine

ID: ALA4758101

PubChem CID: 75049803

Max Phase: Preclinical

Molecular Formula: C11H14FNO2

Molecular Weight: 211.24

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(C2(F)CC2N)cc1OC

Standard InChI:  InChI=1S/C11H14FNO2/c1-14-8-4-3-7(5-9(8)15-2)11(12)6-10(11)13/h3-5,10H,6,13H2,1-2H3

Standard InChI Key:  YEAOSCFPRGAUHT-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
   12.7847   -2.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7836   -3.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4916   -3.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2013   -3.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1985   -2.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4898   -2.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9046   -1.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7205   -1.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3092   -1.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1935   -1.5849    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.4303   -2.3952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0756   -3.6378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3682   -3.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0769   -2.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0767   -1.1846    0.0000 C   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
  1 14  1  0
 14 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4758101

   2-(3,4-Dimethoxyphenyl)-2-fluorocyclopropan-1-amine

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: 211.24

Molecular Weight (Monoisotopic): 211.1009

AlogP: 1.60

#Rotatable Bonds: 3

Polar Surface Area: 44.48

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.20

CX LogP: 0.92

CX LogD: 0.05

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.83

Np Likeness Score: 0.17

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]

Source

Source(1):

• Scientific Literature