3-(4-bromo-3-fluorophenyl)-3-oxopropanenitrile
CAS No.：
Cat. No.: SC251046
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Product Name :3-(4-bromo-3-fluorophenyl)-3-oxopropanenitrile
Cat. No.: :SC251046
Purity / Specification :—
CAS No. :1250529-97-5
MDL No. :MFCD1608477
Molecular Formula :C9H5BrFNO
LogP :2.30
Molecular Weight :242.05
TPSA :40.9
Category :Building Blocks
HSN Code :—
SMILES Code :C1=CC(=C(C=C1C(=O)CC#N)F)Br
Melting Point :—
InChI Key : :QZXYPMFFFFROPN-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✓ 242.0 Da
LogP ≤ 5✓ 2.30
HBD ≤ 5✓ 0
HBA ≤ 10✓ 3
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i85/100
Excellent drug-like profile
Predicted LogP
i2.30log units
Optimal range (0–3)
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS+ likely
TPSA 40.9Ų · 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.