2-bromo-4-(trifluoromethyl)aniline
CAS No.：
Cat. No.: SC251145
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Product Name :2-bromo-4-(trifluoromethyl)aniline
Cat. No.: :SC251145
Purity / Specification :—
CAS No. :57946-63-1
MDL No. :MFCD00042150
Molecular Formula :C7H5BrF3N
LogP :2.80
Molecular Weight :240.02
TPSA :26.0
Category :Agrochemicals
HSN Code :—
SMILES Code :C1=CC(=C(C=C1C(F)(F)F)Br)N
Melting Point :—
InChI Key : :QKRJIXSZTKOFTD-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✓ 240.0 Da
LogP ≤ 5✓ 2.80
HBD ≤ 5✓ 1
HBA ≤ 10✓ 4
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i79/100
Good drug-like profile
Predicted LogP
i2.80log units
Optimal range (0–3)
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS+ likely
TPSA 26.0Ų · 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.