2-bromo-5-chlorofluorbenzene

ID: ALA2263227

Cas Number: 1996-29-8

PubChem CID: 137275

Product Number: B120582, Order Now?

Max Phase: Preclinical

Molecular Formula: C6H3BrClF

Molecular Weight: 209.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Fc1cc(Cl)ccc1Br

Standard InChI:  InChI=1S/C6H3BrClF/c7-5-2-1-4(8)3-6(5)9/h1-3H

Standard InChI Key:  FPNVMCMDWZNTEU-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

  9  9  0  0  0  0  0  0  0  0999 V2000
   15.8266   -1.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8254   -2.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5398   -2.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2558   -2.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2529   -1.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5380   -1.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5355   -0.4245    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.1110   -2.9000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   17.9654   -1.2429    0.0000 Br  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
  6  7  1  0
  2  8  1  0
  5  9  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2263227

   1-Bromo-4-chloro-2-fluorobenzene

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: 209.44

Molecular Weight (Monoisotopic): 207.9091

AlogP: 3.24

#Rotatable Bonds: ┄

Polar Surface Area: 0.00

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.49

CX LogD: 3.49

Aromatic Rings: 1

Heavy Atoms: 9

QED Weighted: 0.58

Np Likeness Score: -2.21

References

1. Katrcoglu H, Logoglu E, Tilki T, Oktemer A.  (2007)  Synthesis of 2,4-dihalogenofluorobenzenes and their antimicrobial and antifungal activity studies,  16  (5): [10.1007/s00044-007-9024-9]

Source

Source(1):

• Scientific Literature