2-(2-amino-2-methylpropoxy)-3-(trifluoromethyl)pyridine hydrochloride

• ChemBase ID: 241516
• Molecular Formular: C10H14ClF3N2O
• Molecular Mass: 270.6791696
• Monoisotopic Mass: 270.07467542
• SMILES: C(c1c(nccc1)OCC(N)(C)C)(F)(F)F.Cl
• Canonical SMILES: CC(COc1ncccc1C(F)(F)F)(N)C.Cl
• InChI: InChI=1S/C10H13F3N2O.ClH/c1-9(2,14)6-16-8-7(10(11,12)13)4-3-5-15-8;/h3-5H,6,14H2,1-2H3;1H
• InChIKey: OUAOOCSHNQPBFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-2-methylpropoxy)-3-(trifluoromethyl)pyridine hydrochloride
• IUPAC Traditional name: 2-(2-amino-2-methylpropoxy)-3-(trifluoromethyl)pyridine hydrochloride
• Synonyms: 2-(2-amino-2-methylpropoxy)-3-(trifluoromethyl)pyridine hydrochloride

Database IDs

• MDL Number: MFCD22421894
• PubChem SID: 164297426
• PubChem CID: 71756805

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0377936
• LogD (pH = 7.4): -0.30861422
• Log P: 1.970376
• Molar Refractivity: 53.6583 cm^3
• Polarizability: 20.16544 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 2.354

Product Information

• Purity: 95%