2,4-dichlorofluorobenzene

ID: ALA2263223

Cas Number: 1435-48-9

PubChem CID: 123112

Product Number: D107754, Order Now?

Max Phase: Preclinical

Molecular Formula: C6H3Cl2F

Molecular Weight: 164.99

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Fc1ccc(Cl)cc1Cl

Standard InChI:  InChI=1S/C6H3Cl2F/c7-4-1-2-6(9)5(8)3-4/h1-3H

Standard InChI Key:  BDJZCCWUSOZUQG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.7857   -1.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7845   -2.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4990   -3.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2151   -2.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2123   -1.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4971   -1.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4947   -0.6078    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9247   -1.4263    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4988   -3.9091    0.0000 Cl  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
  5  8  1  0
  3  9  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2263223

   2,4-Dichloro-1-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: 164.99

Molecular Weight (Monoisotopic): 163.9596

AlogP: 3.13

#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: 3.32

CX LogD: 3.32

Aromatic Rings: 1

Heavy Atoms: 9

QED Weighted: 0.52

Np Likeness Score: -2.48

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