2-iodo-5-chlorofluorobenzene

ID: ALA2263228

Cas Number: 6797-79-1

PubChem CID: 2736562

Product Number: C113580, Order Now?

Max Phase: Preclinical

Molecular Formula: C6H3ClFI

Molecular Weight: 256.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Fc1cc(Cl)ccc1I

Standard InChI:  InChI=1S/C6H3ClFI/c7-4-1-2-6(9)5(8)3-4/h1-3H

Standard InChI Key:  RSTFBOIFYXJIMR-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

  9  9  0  0  0  0  0  0  0  0999 V2000
   19.9750   -1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9738   -2.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6882   -2.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4043   -2.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4014   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6864   -1.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6840   -0.3869    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.2594   -2.8627    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   22.1139   -1.2054    0.0000 I   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:

   

   ALA2263228

   4-Chloro-2-fluoro-1-iodobenzene

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: 256.44

Molecular Weight (Monoisotopic): 255.8952

AlogP: 3.08

#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: 3.65

CX LogD: 3.65

Aromatic Rings: 1

Heavy Atoms: 9

QED Weighted: 0.49

Np Likeness Score: -2.09

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