4-bromo-2-fluoro-6-nitrobenzaldehyde
CAS No.：
Cat. No.: SC20112
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Product Name :4-bromo-2-fluoro-6-nitrobenzaldehyde
Cat. No.: :SC20112
Purity / Specification :—
CAS No. :1698028-22-6
MDL No. :MFCD28739864
Molecular Formula :C7H3BrFNO3
LogP :2.00
Molecular Weight :248.01
TPSA :62.9
Category :Building Blocks
HSN Code :—
SMILES Code :O=Cc1c(F)cc(Br)cc1[N+](=O)[O-]
Melting Point :—
InChI Key : :IKIBCVVUGNCJEZ-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✓ 248.0 Da
LogP ≤ 5✓ 2.00
HBD ≤ 5✓ 0
HBA ≤ 10✓ 4
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i90/100
Excellent drug-like profile
Predicted LogP
i2.00log units
Optimal range (0–3)
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS± borderline
TPSA 62.9Ų · 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.