Diethyl 5-(trifluoromethyl)pyridine-2,3-dicarboxylate
CAS No.：
Cat. No.: SC251063
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Product Name :Diethyl 5-(trifluoromethyl)pyridine-2,3-dicarboxylate
Cat. No.: :SC251063
Purity / Specification :—
CAS No. :120083-60-5
MDL No. :MFCD0665641
Molecular Formula :C12H12F3NO4
LogP :2.50
Molecular Weight :291.23
TPSA :65.5
Category :CRO / Contract Research
HSN Code :—
SMILES Code :CCOC(=O)c1cc(C(F)(F)F)cnc1C(=O)OCC
Melting Point :—
InChI Key : :RIVCDABLYPUDER-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✓ 291.2 Da
LogP ≤ 5✓ 2.50
HBD ≤ 5✓ 0
HBA ≤ 10✓ 8
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i91/100
Excellent drug-like profile
Predicted LogP
i2.50log units
Optimal range (0–3)
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS± borderline
TPSA 65.5Ų · 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.