3-(trifluoromethoxy)benzene-1,2-diamine
CAS No.：
Cat. No.: SC24589
Available on Request
Price on Request
Contact us for pricing, MOQ, and lead time
Product Name :3-(trifluoromethoxy)benzene-1,2-diamine
Cat. No.: :SC24589
Purity / Specification :—
CAS No. :113638-49-6
MDL No. :MFCD16628051
Molecular Formula :C7H7F3N2O
LogP :1.70
Molecular Weight :192.14
TPSA :61.3
Category :Building Blocks
HSN Code :—
SMILES Code :Nc1cccc(OC(F)(F)F)c1N
Melting Point :—
InChI Key : :DGRRQMLGFKOEAE-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✓ 192.1 Da
LogP ≤ 5✓ 1.70
HBD ≤ 5✓ 2
HBA ≤ 10✓ 6
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i75/100
Good drug-like profile
Predicted LogP
i1.70log units
Optimal range (0–3)
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS± borderline
TPSA 61.3Ų · 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.