4-bromo-2-fluoro-1-phenylbenzene
CAS No.：
Cat. No.: SC251527
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Product Name :4-bromo-2-fluoro-1-phenylbenzene
Cat. No.: :SC251527
Purity / Specification :—
CAS No. :41604-19-7
MDL No. :—
Molecular Formula :C12H8BrF
LogP :4.80
Molecular Weight :251.10
TPSA :0.0
Category :API Impurities
HSN Code :—
SMILES Code :C1=CC=C(C=C1)C2=C(C=C(C=C2)Br)F
Melting Point :—
InChI Key : :HTRNHWBOBYFTQF-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✓ 251.1 Da
LogP ≤ 5✓ 4.80
HBD ≤ 5✓ 0
HBA ≤ 10✓ 1
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i52/100
Fragment / low drug-likeness
Predicted LogP
i4.80log 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.