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

• ChemBase ID: 266234
• Molecular Formular: C11H15ClFNO2
• Molecular Mass: 247.6937032
• Monoisotopic Mass: 247.07753463
• SMILES: C(=O)(OCC)CNCc1ccc(F)cc1.Cl
• Canonical SMILES: CCOC(=O)CNCc1ccc(cc1)F.Cl
• InChI: InChI=1S/C11H14FNO2.ClH/c1-2-15-11(14)8-13-7-9-3-5-10(12)6-4-9;/h3-6,13H,2,7-8H2,1H3;1H
• InChIKey: BYHWLNCLPORUAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD15209625
• PubChem SID: 164322144
• PubChem CID: 24196032

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2335225
• LogD (pH = 7.4): 1.6461031
• Log P: 1.6549819
• Molar Refractivity: 55.1247 cm^3
• Polarizability: 21.501404 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186 - 188°C
• Hydrophobicity(logP): 2.146

Product Information

• Purity: 95%