N-(2-aminoethyl)-2-(trifluoromethyl)benzamide hydrochloride

• ChemBase ID: 258369
• Molecular Formular: C10H12ClF3N2O
• Molecular Mass: 268.6632896
• Monoisotopic Mass: 268.05902535
• SMILES: C(c1c(C(=O)NCCN)cccc1)(F)(F)F.Cl
• Canonical SMILES: NCCNC(=O)c1ccccc1C(F)(F)F.Cl
• InChI: InChI=1S/C10H11F3N2O.ClH/c11-10(12,13)8-4-2-1-3-7(8)9(16)15-6-5-14;/h1-4H,5-6,14H2,(H,15,16);1H
• InChIKey: YLJSNSHLRQAXBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-2-(trifluoromethyl)benzamide hydrochloride
• IUPAC Traditional name: N-(2-aminoethyl)-2-(trifluoromethyl)benzamide hydrochloride
• Synonyms: N-(2-aminoethyl)-2-(trifluoromethyl)benzamide hydrochloride

Database IDs

• MDL Number: MFCD11857800
• PubChem SID: 164314279
• PubChem CID: 43810756

CALCULATED PROPERTIES

• Acid pKa: 14.157442
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.8133119
• LogD (pH = 7.4): -0.619358
• Log P: 1.1284268
• Molar Refractivity: 53.9566 cm^3
• Polarizability: 19.560263 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 0.4

Product Information

• Purity: 95%