5-(trifluoromethyl)-3,4-dihydro-2H-naphthalen-1-one
CAS No.：
Cat. No.: SC23227
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Product Name :5-(trifluoromethyl)-3,4-dihydro-2H-naphthalen-1-one
Cat. No.: :SC23227
Purity / Specification :—
CAS No. :885268-02-0
MDL No. :MFCD08234372
Molecular Formula :C11H9F3O
LogP :2.90
Molecular Weight :214.19
TPSA :17.1
Category :Building Blocks
HSN Code :—
SMILES Code :O=C1CCCc2c1cccc2C(F)(F)F
Melting Point :—
InChI Key : :OHPGWVKTCNNPMH-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✓ 214.2 Da
LogP ≤ 5✓ 2.90
HBD ≤ 5✓ 0
HBA ≤ 10✓ 4
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i72/100
Good drug-like profile
Predicted LogP
i2.90log 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.