2-methoxy-1,3-dinitro-5-(trifluoromethyl)benzene

CAS No.：

Cat. No.: SC21130

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Product Name :2-methoxy-1,3-dinitro-5-(trifluoromethyl)benzene

Cat. No.: :SC21130

Purity / Specification :—

CAS No. :317-70-4

MDL No. :—

Molecular Formula :C₈H₅F₃N₂O₅

LogP :1.80

Molecular Weight :266.13

TPSA :101.0

Category :Building Blocks

HSN Code :—

SMILES Code :COc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]

Melting Point :—

InChI Key : :OGCSDXHNTBFFGT-UHFFFAOYSA-N

Boiling Point :No data available

Application Note

AI Generated

Generated by AI. Verify before use in regulatory documents.

Lipinski & ADMET Properties

Computational estimate

Lipinski Rule of 5

✓ PASS

MW ≤ 500 Da✓ 266.1 Da

LogP ≤ 5✓ 1.80

HBD ≤ 5✓ 0

HBA ≤ 10✓ 8

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

82/100

Good drug-like profile

Predicted LogP

1.80log units

Optimal range (0–3)

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS− unlikely

TPSA 101.0Å² · 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.