2-nitro-4-(trifluoromethylsulfanyl)phenol
CAS No.：
Cat. No.: SC261754
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Product Name :2-nitro-4-(trifluoromethylsulfanyl)phenol
Cat. No.: :SC261754
Purity / Specification :—
CAS No. :933673-33-7
MDL No. :—
Molecular Formula :C7H4F3NO3S
LogP :3.60
Molecular Weight :239.17
TPSA :91.4
Category :Agrochemicals
HSN Code :—
SMILES Code :O=[N+]([O-])c1cc(SC(F)(F)F)ccc1O
Melting Point :—
InChI Key : :NOMKRMHMFZTWBR-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✓ 239.2 Da
LogP ≤ 5✓ 3.60
HBD ≤ 5✓ 1
HBA ≤ 10✓ 7
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i74/100
Good drug-like profile
Predicted LogP
i3.60log units
Lipophilic
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS− unlikely
TPSA 91.4Ų · 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.