1-(2-aminoethyl)-5-(trifluoromethyl)-1,2-dihydropyridin-2-one hydrochloride

• ChemBase ID: 247514
• Molecular Formular: C8H10ClF3N2O
• Molecular Mass: 242.6260096
• Monoisotopic Mass: 242.04337529
• SMILES: c1(C(F)(F)F)cn(c(=O)cc1)CCN.Cl
• Canonical SMILES: NCCn1cc(ccc1=O)C(F)(F)F.Cl
• InChI: InChI=1S/C8H9F3N2O.ClH/c9-8(10,11)6-1-2-7(14)13(5-6)4-3-12;/h1-2,5H,3-4,12H2;1H
• InChIKey: JBFGQTZQHIENTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethyl)-5-(trifluoromethyl)-1,2-dihydropyridin-2-one hydrochloride
• IUPAC Traditional name: 1-(2-aminoethyl)-5-(trifluoromethyl)pyridin-2-one hydrochloride
• Synonyms: 1-(2-aminoethyl)-5-(trifluoromethyl)-1,2-dihydropyridin-2-one hydrochloride

Database IDs

• PubChem SID: 164303424
• PubChem CID: 71758243

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.8526742
• LogD (pH = 7.4): -1.5373863
• Log P: 0.05134252
• Molar Refractivity: 46.1063 cm^3
• Polarizability: 16.437489 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.559

Product Information

• Purity: 95%