3-chloro-N-[2-(4-ethylphenoxy)ethyl]-4-fluoroaniline

• ChemBase ID: 29157
• Molecular Formular: C16H17ClFNO
• Molecular Mass: 293.7636832
• Monoisotopic Mass: 293.09827007
• SMILES: c1(cc(NCCOc2ccc(cc2)CC)ccc1F)Cl
• Canonical SMILES: CCc1ccc(cc1)OCCNc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C16H17ClFNO/c1-2-12-3-6-14(7-4-12)20-10-9-19-13-5-8-16(18)15(17)11-13/h3-8,11,19H,2,9-10H2,1H3
• InChIKey: AGNQTXHRTHCCAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-[2-(4-ethylphenoxy)ethyl]-4-fluoroaniline
• IUPAC Traditional name: 3-chloro-N-[2-(4-ethylphenoxy)ethyl]-4-fluoroaniline
• Synonyms: 3-Chloro-N-[2-(4-ethylphenoxy)ethyl]-4-fluoroaniline

Database IDs

• MDL Number: MFCD10687782
• PubChem SID: 160992464
• PubChem CID: 28308419

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.785585
• LogD (pH = 7.4): 4.794693
• Log P: 4.7948103
• Molar Refractivity: 81.4674 cm^3
• Polarizability: 30.57894 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