2-(aminoamino)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoic acid
CAS No.：
Cat. No.: SC251510
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Product Name :2-(aminoamino)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoic acid
Cat. No.: :SC251510
Purity / Specification :—
CAS No. :1781865-20-0
MDL No. :—
Molecular Formula :C8H6F3NO3
LogP :1.69
Molecular Weight :221.13
TPSA :83.5
Category :CRO / Contract Research
HSN Code :—
SMILES Code :Nc1cc(C(=O)O)c(C(F)(F)F)cc1O
Melting Point :—
InChI Key : :VZGYICMPDXRBSD-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✓ 221.1 Da
LogP ≤ 5✓ 1.69
HBD ≤ 5✓ 3
HBA ≤ 10✓ 3
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i77/100
Good drug-like profile
Predicted LogP
i1.69log units
Optimal range (0–3)
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS± borderline
TPSA 83.5Ų · 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.