2-(2-aminoethoxy)-3-chloro-5-(trifluoromethyl)pyridine hydrochloride

• ChemBase ID: 278964
• Molecular Formular: C8H9Cl2F3N2O
• Molecular Mass: 277.0710696
• Monoisotopic Mass: 276.00440294
• SMILES: C(c1cc(c(nc1)OCCN)Cl)(F)(F)F.Cl
• Canonical SMILES: NCCOc1ncc(cc1Cl)C(F)(F)F.Cl
• InChI: InChI=1S/C8H8ClF3N2O.ClH/c9-6-3-5(8(10,11)12)4-14-7(6)15-2-1-13;/h3-4H,1-2,13H2;1H
• InChIKey: JRGVVKWAKFYOFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10568203
• PubChem SID: 164334874
• PubChem CID: 54595059

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0840305
• LogD (pH = 7.4): 0.023117233
• Log P: 1.877269
• Molar Refractivity: 49.4061 cm^3
• Polarizability: 18.603779 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 208°C
• Hydrophobicity(logP): 2.143

Product Information

• Purity: 95%