N-[2-(4-ethylphenoxy)propyl]-4-fluoroaniline

• ChemBase ID: 28858
• Molecular Formular: C17H20FNO
• Molecular Mass: 273.3452032
• Monoisotopic Mass: 273.15289249
• SMILES: N(c1ccc(F)cc1)CC(Oc1ccc(cc1)CC)C
• Canonical SMILES: CCc1ccc(cc1)OC(CNc1ccc(cc1)F)C
• InChI: InChI=1S/C17H20FNO/c1-3-14-4-10-17(11-5-14)20-13(2)12-19-16-8-6-15(18)7-9-16/h4-11,13,19H,3,12H2,1-2H3
• InChIKey: YFVBAXWLFNBGMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-ethylphenoxy)propyl]-4-fluoroaniline
• IUPAC Traditional name: N-[2-(4-ethylphenoxy)propyl]-4-fluoroaniline
• Synonyms: N-[2-(4-Ethylphenoxy)propyl]-4-fluoroaniline

Database IDs

• MDL Number: MFCD10687553
• PubChem SID: 160992165
• PubChem CID: 46736152

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.583161
• LogD (pH = 7.4): 4.6070275
• Log P: 4.6073403
• Molar Refractivity: 81.0814 cm^3
• Polarizability: 30.518044 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false