2-chloro-3-ethenyl-1,4-difluorobenzene
CAS No.：
Cat. No.: SC21121
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Product Name :2-chloro-3-ethenyl-1,4-difluorobenzene
Cat. No.: :SC21121
Purity / Specification :—
CAS No. :2161758-22-9
MDL No. :MFCD30628801
Molecular Formula :C8H5ClF2
LogP :3.50
Molecular Weight :174.57
TPSA :0.0
Category :Drug Discovery
HSN Code :—
SMILES Code :C=Cc1c(F)ccc(F)c1Cl
Melting Point :—
InChI Key : :GRDXQAJSGOUBSJ-UHFFFAOYSA-N
Boiling Point :No data available
Application Note
AI GeneratedGenerated by AI. Verify before use in regulatory documents.
Lipinski & ADMET Properties
Computational estimateLipinski Rule of 5
iMW ≤ 500 Da✓ 174.6 Da
LogP ≤ 5✓ 3.50
HBD ≤ 5✓ 0
HBA ≤ 10✓ 2
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i54/100
Fragment / low drug-likeness
Predicted LogP
i3.50log units
Lipophilic
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS+ likely
TPSA 0.0Ų · Threshold: <60 CNS+ · 60–90 CNS± · >90 CNS−
Requires experimental confirmation.
⚠ These are computational estimates based on Lipinski & Veber physicochemical rules. They are not validated ADMET predictions and must not be used for clinical, regulatory, or safety decisions. For research use only.