5-chloro-4-fluoro-2,3-dihydroinden-1-one
CAS No.：
Cat. No.: SC23341
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Product Name :5-chloro-4-fluoro-2,3-dihydroinden-1-one
Cat. No.: :SC23341
Purity / Specification :—
CAS No. :1260013-11-3
MDL No. :MFCD18208183
Molecular Formula :C9H6ClFO
LogP :2.40
Molecular Weight :184.59
TPSA :17.1
Category :Building Blocks
HSN Code :—
SMILES Code :O=C1CCc2c1ccc(Cl)c2F
Melting Point :—
InChI Key : :VRURYMJQFZRENG-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✓ 184.6 Da
LogP ≤ 5✓ 2.40
HBD ≤ 5✓ 0
HBA ≤ 10✓ 2
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i67/100
Moderate — typical building block
Predicted LogP
i2.40log units
Optimal range (0–3)
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS+ likely
TPSA 17.1Ų · 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.