2-(2-amino-2-methylpropoxy)-3-chloro-5-(trifluoromethyl)pyridine hydrochloride

• ChemBase ID: 245336
• Molecular Formular: C10H13Cl2F3N2O
• Molecular Mass: 305.1242296
• Monoisotopic Mass: 304.03570307
• SMILES: C(c1cc(c(nc1)OCC(N)(C)C)Cl)(F)(F)F.Cl
• Canonical SMILES: Clc1cc(cnc1OCC(N)(C)C)C(F)(F)F.Cl
• InChI: InChI=1S/C10H12ClF3N2O.ClH/c1-9(2,15)5-17-8-7(11)3-6(4-16-8)10(12,13)14;/h3-4H,5,15H2,1-2H3;1H
• InChIKey: RMBFOAKSVIQFLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-2-methylpropoxy)-3-chloro-5-(trifluoromethyl)pyridine hydrochloride
• IUPAC Traditional name: 2-(2-amino-2-methylpropoxy)-3-chloro-5-(trifluoromethyl)pyridine hydrochloride
• Synonyms: 2-(2-amino-2-methylpropoxy)-3-chloro-5-(trifluoromethyl)pyridine hydrochloride

Database IDs

• MDL Number: MFCD23144039
• PubChem SID: 164301246
• PubChem CID: 71757688

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.43374428
• LogD (pH = 7.4): 0.29544663
• Log P: 2.5744207
• Molar Refractivity: 58.4631 cm^3
• Polarizability: 22.183283 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): 2.851

Product Information

• Purity: 95%