2-(3-ethoxyphenoxy)-5-fluoroaniline

• ChemBase ID: 20024
• Molecular Formular: C14H14FNO2
• Molecular Mass: 247.2648632
• Monoisotopic Mass: 247.10085691
• SMILES: c1(c(cc(cc1)F)N)Oc1cc(OCC)ccc1
• Canonical SMILES: CCOc1cccc(c1)Oc1ccc(cc1N)F
• InChI: InChI=1S/C14H14FNO2/c1-2-17-11-4-3-5-12(9-11)18-14-7-6-10(15)8-13(14)16/h3-9H,2,16H2,1H3
• InChIKey: PVFPDUYVILPECU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-ethoxyphenoxy)-5-fluoroaniline
• IUPAC Traditional name: 2-(3-ethoxyphenoxy)-5-fluoroaniline
• Synonyms: 2-(3-Ethoxyphenoxy)-5-fluoroaniline

Database IDs

• MDL Number: MFCD08687719
• PubChem SID: 160983331
• PubChem CID: 26189683

CALCULATED PROPERTIES

• Acid pKa: 19.128307
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9863155
• LogD (pH = 7.4): 2.986444
• Log P: 2.9864457
• Molar Refractivity: 68.4274 cm^3
• Polarizability: 25.813725 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false