2-(4-benzylphenoxy)-5-fluoroaniline

• ChemBase ID: 20014
• Molecular Formular: C19H16FNO
• Molecular Mass: 293.3348432
• Monoisotopic Mass: 293.12159236
• SMILES: c1(c(cc(cc1)F)N)Oc1ccc(Cc2ccccc2)cc1
• Canonical SMILES: Fc1ccc(c(c1)N)Oc1ccc(cc1)Cc1ccccc1
• InChI: InChI=1S/C19H16FNO/c20-16-8-11-19(18(21)13-16)22-17-9-6-15(7-10-17)12-14-4-2-1-3-5-14/h1-11,13H,12,21H2
• InChIKey: RAIFSVJBGGLYMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-benzylphenoxy)-5-fluoroaniline
• IUPAC Traditional name: 2-(4-benzylphenoxy)-5-fluoroaniline
• Synonyms: 2-(4-Benzylphenoxy)-5-fluoroaniline

Database IDs

• MDL Number: MFCD08686895
• PubChem SID: 160983321
• PubChem CID: 26189677

CALCULATED PROPERTIES

• Acid pKa: 19.134247
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.87896
• LogD (pH = 7.4): 4.8791013
• Log P: 4.879103
• Molar Refractivity: 86.9528 cm^3
• Polarizability: 32.808872 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false