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

• ChemBase ID: 49994
• Molecular Formular: C15H15FN2O2
• Molecular Mass: 274.2902032
• Monoisotopic Mass: 274.11175595
• SMILES: C(=O)(c1cc(c(Nc2ccc(F)cc2)cc1)N)OCC
• Canonical SMILES: CCOC(=O)c1ccc(c(c1)N)Nc1ccc(cc1)F
• InChI: InChI=1S/C15H15FN2O2/c1-2-20-15(19)10-3-8-14(13(17)9-10)18-12-6-4-11(16)5-7-12/h3-9,18H,2,17H2,1H3
• InChIKey: RDRZIYFOUWIEOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-amino-4-[(4-fluorophenyl)amino]benzoate
• IUPAC Traditional name: ethyl 3-amino-4-[(4-fluorophenyl)amino]benzoate
• Synonyms: Ethyl 3-amino-4-(4-fluoroanilino)benzoate

Database IDs

• MDL Number: MFCD13562816
• PubChem SID: 162054757
• PubChem CID: 56828480

CALCULATED PROPERTIES

• Acid pKa: 18.48573
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0871258
• LogD (pH = 7.4): 3.0872312
• Log P: 3.0872326
• Molar Refractivity: 76.2349 cm^3
• Polarizability: 28.130955 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false