N-benzyl-4-fluoro-2-methoxyaniline

• ChemBase ID: 244188
• Molecular Formular: C14H14FNO
• Molecular Mass: 231.2654632
• Monoisotopic Mass: 231.10594229
• SMILES: c1(cc(ccc1NCc1ccccc1)F)OC
• Canonical SMILES: COc1cc(F)ccc1NCc1ccccc1
• InChI: InChI=1S/C14H14FNO/c1-17-14-9-12(15)7-8-13(14)16-10-11-5-3-2-4-6-11/h2-9,16H,10H2,1H3
• InChIKey: JZBUWGJILZLVFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-4-fluoro-2-methoxyaniline
• IUPAC Traditional name: N-benzyl-4-fluoro-2-methoxyaniline
• Synonyms: N-benzyl-4-fluoro-2-methoxyaniline

Database IDs

• MDL Number: MFCD13473352
• PubChem SID: 164300098
• PubChem CID: 60961022

CALCULATED PROPERTIES

• Acid pKa: 19.174154
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1252801
• LogD (pH = 7.4): 3.1551335
• Log P: 3.1555278
• Molar Refractivity: 67.544 cm^3
• Polarizability: 25.067781 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.56

Product Information

• Purity: 95%