2-fluoro-1-nitro-3-(trifluoromethoxy)benzene
CAS No.：
Cat. No.: SC24590
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Product Name :2-fluoro-1-nitro-3-(trifluoromethoxy)benzene
Cat. No.: :SC24590
Purity / Specification :—
CAS No. :1365272-87-2
MDL No. :MFCD21609653
Molecular Formula :C7H3F4NO3
LogP :3.00
Molecular Weight :225.10
TPSA :55.1
Category :Building Blocks
HSN Code :—
SMILES Code :O=[N+]([O-])c1cccc(OC(F)(F)F)c1F
Melting Point :—
InChI Key : :VUOGBZMYTZNXTC-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✓ 225.1 Da
LogP ≤ 5✓ 3.00
HBD ≤ 5✓ 0
HBA ≤ 10✓ 7
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i81/100
Good drug-like profile
Predicted LogP
i3.00log 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.