2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}ethan-1-ol

• ChemBase ID: 49376
• Molecular Formular: C8H8ClF3N2O
• Molecular Mass: 240.6101296
• Monoisotopic Mass: 240.02772523
• SMILES: C(c1cc(c(nc1)NCCO)Cl)(F)(F)F
• Canonical SMILES: OCCNc1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C8H8ClF3N2O/c9-6-3-5(8(10,11)12)4-14-7(6)13-1-2-15/h3-4,15H,1-2H2,(H,13,14)
• InChIKey: MQQPZWGDVJVBGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}ethan-1-ol
• IUPAC Traditional name: 2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}ethanol
• Synonyms: 2-(3-Chloro-5-trifluoromethyl-pyridin-2-ylamino)-ethanol; 2-{[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-amino}-1-ethanol

Database IDs

• MDL Number: MFCD10568236
• PubChem SID: 162054139
• PubChem CID: 53408938

CALCULATED PROPERTIES

• Acid pKa: 15.582599
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.607848
• LogD (pH = 7.4): 1.6145145
• Log P: 1.6146002
• Molar Refractivity: 51.4792 cm^3
• Polarizability: 18.207233 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.223

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%