N-[(2-bromo-3-methylidene-4-oxo-4-methylsulfanyl-1H-naphthalen-1-yl)-(trifluoromethoxy)methyl]formonitrile
CAS No.：
Cat. No.: SC261675
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Product Name :N-[(2-bromo-3-methylidene-4-oxo-4-methylsulfanyl-1H-naphthalen-1-yl)-(trifluoromethoxy)methyl]formonitrile
Cat. No.: :SC261675
Purity / Specification :—
CAS No. :1361499-30-0
MDL No. :—
Molecular Formula :C7H2BrF3N2O
LogP :2.61
Molecular Weight :267.00
TPSA :45.9
Category :Drug Discovery
HSN Code :—
SMILES Code :N#Cc1cc(OC(F)(F)F)cnc1Br
Melting Point :—
InChI Key : :JJZFLIWBGZWOKW-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✓ 267.0 Da
LogP ≤ 5✓ 2.61
HBD ≤ 5✓ 0
HBA ≤ 10✓ 3
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i91/100
Excellent drug-like profile
Predicted LogP
i2.61log units
Optimal range (0–3)
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS+ likely
TPSA 45.9Ų · 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.