6-(trifluoromethyl)pyridine-3,4-diamine

CAS No.：

Cat. No.: SC25970

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Product Name :6-(trifluoromethyl)pyridine-3,4-diamine

Cat. No.: :SC25970

Purity / Specification :—

CAS No. :438564-37-5

MDL No. :MFCD13181795

Molecular Formula :C₆H₆F₃N₃

LogP :0.40

Molecular Weight :177.13

TPSA :64.9

Category :Building Blocks

HSN Code :—

SMILES Code :C1=C(C(=CN=C1C(F)(F)F)N)N

Melting Point :—

InChI Key : :ZXYMLNXDEYTMJX-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✓ 177.1 Da

LogP ≤ 5✓ 0.40

HBD ≤ 5✓ 2

HBA ≤ 10✓ 6

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

64/100

Moderate — typical building block

Predicted LogP

0.40log units

Optimal range (0–3)

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS± borderline

TPSA 64.9Å² · 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.