4-[(methylamino)methyl]-N-(2,2,2-trifluoroethyl)benzamide hydrochloride

• ChemBase ID: 254869
• Molecular Formular: C11H14ClF3N2O
• Molecular Mass: 282.6898696
• Monoisotopic Mass: 282.07467542
• SMILES: C(CNC(=O)c1ccc(cc1)CNC)(F)(F)F.Cl
• Canonical SMILES: CNCc1ccc(cc1)C(=O)NCC(F)(F)F.Cl
• InChI: InChI=1S/C11H13F3N2O.ClH/c1-15-6-8-2-4-9(5-3-8)10(17)16-7-11(12,13)14;/h2-5,15H,6-7H2,1H3,(H,16,17);1H
• InChIKey: PIVXTLALBHNWTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(methylamino)methyl]-N-(2,2,2-trifluoroethyl)benzamide hydrochloride
• IUPAC Traditional name: 4-[(methylamino)methyl]-N-(2,2,2-trifluoroethyl)benzamide hydrochloride
• Synonyms: 4-[(methylamino)methyl]-N-(2,2,2-trifluoroethyl)benzamide hydrochloride

Database IDs

• MDL Number: MFCD09863408
• PubChem SID: 164310779
• PubChem CID: 42947895

CALCULATED PROPERTIES

• Acid pKa: 14.811678
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.6051761
• LogD (pH = 7.4): -0.47616813
• Log P: 1.5610073
• Molar Refractivity: 58.7312 cm^3
• Polarizability: 21.373222 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.517

Product Information

• Purity: 95%