2-bromo-1-fluoro-4-(trifluoromethyl)benzene
CAS No.：
Cat. No.: SC23392
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Product Name :2-bromo-1-fluoro-4-(trifluoromethyl)benzene
Cat. No.: :SC23392
Purity / Specification :—
CAS No. :68322-84-9
MDL No. :68322-84-9
Molecular Formula :C7H3BrF4
LogP :3.60
Molecular Weight :243.00
TPSA :0.0
Category :Building Blocks
HSN Code :—
SMILES Code :Fc1ccc(C(F)(F)F)cc1Br
Melting Point :—
InChI Key : :RZJOIMPUMMQKFR-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✓ 243.0 Da
LogP ≤ 5✓ 3.60
HBD ≤ 5✓ 0
HBA ≤ 10✓ 4
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i66/100
Moderate — typical building block
Predicted LogP
i3.60log 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.