N-(2-aminoethyl)-4-(trifluoromethyl)benzamide hydrochloride

• ChemBase ID: 254320
• Molecular Formular: C10H12ClF3N2O
• Molecular Mass: 268.6632896
• Monoisotopic Mass: 268.05902535
• SMILES: C(c1ccc(C(=O)NCCN)cc1)(F)(F)F.Cl
• Canonical SMILES: NCCNC(=O)c1ccc(cc1)C(F)(F)F.Cl
• InChI: InChI=1S/C10H11F3N2O.ClH/c11-10(12,13)8-3-1-7(2-4-8)9(16)15-6-5-14;/h1-4H,5-6,14H2,(H,15,16);1H
• InChIKey: MORMHKRQMRPZLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-4-(trifluoromethyl)benzamide hydrochloride
• IUPAC Traditional name: N-(2-aminoethyl)-4-(trifluoromethyl)benzamide hydrochloride
• Synonyms: N-(2-aminoethyl)-4-(trifluoromethyl)benzamide hydrochloride

Database IDs

• MDL Number: MFCD09834100
• PubChem SID: 164310230
• PubChem CID: 17525404

CALCULATED PROPERTIES

• Acid pKa: 14.735083
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.813312
• LogD (pH = 7.4): -0.6193585
• Log P: 1.1284268
• Molar Refractivity: 53.9566 cm^3
• Polarizability: 19.559052 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 1.61

Product Information

• Purity: 95%
• Salt Data: HCl