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

• ChemBase ID: 241700
• Molecular Formular: C8H10ClF3N2O
• Molecular Mass: 242.6260096
• Monoisotopic Mass: 242.04337529
• SMILES: C(c1c(nccc1)OCCN)(F)(F)F.Cl
• Canonical SMILES: NCCOc1ncccc1C(F)(F)F.Cl
• InChI: InChI=1S/C8H9F3N2O.ClH/c9-8(10,11)6-2-1-4-13-7(6)14-5-3-12;/h1-2,4H,3,5,12H2;1H
• InChIKey: WWTJBWRGRVEUBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22565897
• PubChem SID: 164297610
• PubChem CID: 71756841

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6880817
• LogD (pH = 7.4): -0.5809456
• Log P: 1.2732244
• Molar Refractivity: 44.6013 cm^3
• Polarizability: 16.572052 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.646

Product Information

• Purity: 95%