ethyl 2-({[4-(trifluoromethyl)phenyl]methyl}amino)acetate hydrochloride

• ChemBase ID: 265520
• Molecular Formular: C12H15ClF3NO2
• Molecular Mass: 297.7012096
• Monoisotopic Mass: 297.07434107
• SMILES: C(c1ccc(cc1)CNCC(=O)OCC)(F)(F)F.Cl
• Canonical SMILES: CCOC(=O)CNCc1ccc(cc1)C(F)(F)F.Cl
• InChI: InChI=1S/C12H14F3NO2.ClH/c1-2-18-11(17)8-16-7-9-3-5-10(6-4-9)12(13,14)15;/h3-6,16H,2,7-8H2,1H3;1H
• InChIKey: HFWMTKDHJPFLAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-({[4-(trifluoromethyl)phenyl]methyl}amino)acetate hydrochloride
• IUPAC Traditional name: ethyl 2-({[4-(trifluoromethyl)phenyl]methyl}amino)acetate hydrochloride
• Synonyms: ethyl 2-({[4-(trifluoromethyl)phenyl]methyl}amino)acetate hydrochloride

Database IDs

• MDL Number: MFCD14705776
• PubChem SID: 164321430
• PubChem CID: 47002424

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9308592
• LogD (pH = 7.4): 2.3799632
• Log P: 2.3901284
• Molar Refractivity: 60.882 cm^3
• Polarizability: 22.96331 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208 - 210°C
• Hydrophobicity(logP): 2.886

Product Information

• Purity: 95%