ethyl 2-[(2-cyanoethyl)(4-fluorophenyl)amino]acetate

• ChemBase ID: 264616
• Molecular Formular: C13H15FN2O2
• Molecular Mass: 250.2688032
• Monoisotopic Mass: 250.11175595
• SMILES: N#CCCN(CC(=O)OCC)c1ccc(cc1)F
• Canonical SMILES: CCOC(=O)CN(c1ccc(cc1)F)CCC#N
• InChI: InChI=1S/C13H15FN2O2/c1-2-18-13(17)10-16(9-3-8-15)12-6-4-11(14)5-7-12/h4-7H,2-3,9-10H2,1H3
• InChIKey: RPDKBTWXTFVCTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(2-cyanoethyl)(4-fluorophenyl)amino]acetate
• IUPAC Traditional name: ethyl 2-[(2-cyanoethyl)(4-fluorophenyl)amino]acetate
• Synonyms: ethyl 2-[(2-cyanoethyl)(4-fluorophenyl)amino]acetate

Database IDs

• MDL Number: MFCD14705609
• PubChem SID: 164320526
• PubChem CID: 47002243

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9776218
• LogD (pH = 7.4): 1.9776218
• Log P: 1.9776218
• Molar Refractivity: 66.0686 cm^3
• Polarizability: 24.6783 Å^3
• Polar Surface Area: 53.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.465

Product Information

• Purity: 95%