N-[(3-fluorophenyl)methyl]-2-methoxyaniline

• ChemBase ID: 299194
• Molecular Formular: C14H14FNO
• Molecular Mass: 231.2654632
• Monoisotopic Mass: 231.10594229
• SMILES: COc1ccccc1NCc1cccc(c1)F
• Canonical SMILES: COc1ccccc1NCc1cccc(c1)F
• InChI: InChI=1S/C14H14FNO/c1-17-14-8-3-2-7-13(14)16-10-11-5-4-6-12(15)9-11/h2-9,16H,10H2,1H3
• InChIKey: SXFKOVIICJNCOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-fluorophenyl)methyl]-2-methoxyaniline
• IUPAC Traditional name: N-[(3-fluorophenyl)methyl]-2-methoxyaniline
• Synonyms: N-(3-Fluorobenzyl)-2-methoxyaniline

Database IDs

• CAS Number: 1019565-39-9
• PubChem SID: 180684725
• PubChem CID: 28438440

CALCULATED PROPERTIES

• Acid pKa: 19.041943
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1309695
• LogD (pH = 7.4): 3.1552098
• Log P: 3.1555278
• Molar Refractivity: 67.544 cm^3
• Polarizability: 25.067394 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501

Product Information

• Purity: 97%