1-chloro-2-nitro-4-(trifluoromethyl)benzene
CAS No.：
Cat. No.: SC19066
Available on Request
Price on Request
Contact us for pricing, MOQ, and lead time
Product Name :1-chloro-2-nitro-4-(trifluoromethyl)benzene
Cat. No.: :SC19066
Purity / Specification :—
CAS No. :121-17-5
MDL No. :MFCD00007084
Molecular Formula :C7H3ClF3NO2
LogP :2.80
Molecular Weight :225.55
TPSA :45.8
Category :Building Blocks
HSN Code :—
SMILES Code :O=[N+]([O-])c1cc(C(F)(F)F)ccc1Cl
Melting Point :27.5 °F (NTP, 1992)
InChI Key : :TZGFQIXRVUHDLE-UHFFFAOYSA-N
Boiling Point :432.7 °F at 760 mmHg (NTP, 1992)
Application Note
AI GeneratedGenerated by AI. Verify before use in regulatory documents.
Lipinski & ADMET Properties
Computational estimateLipinski Rule of 5
iMW ≤ 500 Da✓ 225.6 Da
LogP ≤ 5✓ 2.80
HBD ≤ 5✓ 0
HBA ≤ 10✓ 5
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i83/100
Good drug-like profile
Predicted LogP
i2.80log units
Optimal range (0–3)
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS+ likely
TPSA 45.8Ų · 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.