1-methoxy-2-nitro-4-(trifluoromethyl)benzene
CAS No.：
Cat. No.: SC19067
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Product Name :1-methoxy-2-nitro-4-(trifluoromethyl)benzene
Cat. No.: :SC19067
Purity / Specification :—
CAS No. :394-25-2
MDL No. :MFCD00007099
Molecular Formula :C8H6F3NO3
LogP :2.30
Molecular Weight :221.13
TPSA :55.1
Category :Scalable Synthesis
HSN Code :—
SMILES Code :COc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
Melting Point :—
InChI Key : :MAAFHLOZHBKYTG-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✓ 221.1 Da
LogP ≤ 5✓ 2.30
HBD ≤ 5✓ 0
HBA ≤ 10✓ 6
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i84/100
Good drug-like profile
Predicted LogP
i2.30log units
Optimal range (0–3)
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS+ likely
TPSA 55.1Ų · 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.