ethyl 3-[(4-fluorophenyl)amino]propanoate

• ChemBase ID: 98771
• Molecular Formular: C11H14FNO2
• Molecular Mass: 211.2327632
• Monoisotopic Mass: 211.10085691
• SMILES: O=C(CCNc1ccc(cc1)F)OCC
• Canonical SMILES: CCOC(=O)CCNc1ccc(cc1)F
• InChI: InChI=1S/C11H14FNO2/c1-2-15-11(14)7-8-13-10-5-3-9(12)4-6-10/h3-6,13H,2,7-8H2,1H3
• InChIKey: YYSGZZDJIUQIMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[(4-fluorophenyl)amino]propanoate
• IUPAC Traditional name: ethyl 3-[(4-fluorophenyl)amino]propanoate
• Synonyms: N-(Ethoxycarbonyl)ethyl-4-fluoroaniline; Ethyl 3-[(4-fluorophenyl)amino]propanoate 97%

Database IDs

• CAS Number: 887574-32-5
• PubChem SID: 162085137
• PubChem CID: 23053156

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7300129
• LogD (pH = 7.4): 1.8053728
• Log P: 1.8064239
• Molar Refractivity: 56.7699 cm^3
• Polarizability: 21.134388 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110°C

Safety Information

• Storage Warning: Irritant