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

• ChemBase ID: 49609
• Molecular Formular: C10H12ClF3N2O
• Molecular Mass: 268.6632896
• Monoisotopic Mass: 268.05902535
• SMILES: C(c1cc(c(nc1)NC(CO)(C)C)Cl)(F)(F)F
• Canonical SMILES: OCC(Nc1ncc(cc1Cl)C(F)(F)F)(C)C
• InChI: InChI=1S/C10H12ClF3N2O/c1-9(2,5-17)16-8-7(11)3-6(4-15-8)10(12,13)14/h3-4,17H,5H2,1-2H3,(H,15,16)
• InChIKey: SYZKASMIWYNZKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}-2-methylpropan-1-ol
• IUPAC Traditional name: 2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}-2-methylpropan-1-ol
• Synonyms: 2-{[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]amino}-2-methyl-1-propanol

Database IDs

• MDL Number: MFCD12416178
• PubChem SID: 162054372
• PubChem CID: 43393091

CALCULATED PROPERTIES

• Acid pKa: 14.773779
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3058329
• LogD (pH = 7.4): 2.3116767
• Log P: 2.3117518
• Molar Refractivity: 60.5362 cm^3
• Polarizability: 21.775812 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false