[(2-fluorophenyl)methyl][(4-methoxyphenyl)methyl]amine

• ChemBase ID: 13231
• Molecular Formular: C15H16FNO
• Molecular Mass: 245.2920432
• Monoisotopic Mass: 245.12159236
• SMILES: c1c(ccc(c1)CNCc1c(cccc1)F)OC
• Canonical SMILES: COc1ccc(cc1)CNCc1ccccc1F
• InChI: InChI=1S/C15H16FNO/c1-18-14-8-6-12(7-9-14)10-17-11-13-4-2-3-5-15(13)16/h2-9,17H,10-11H2,1H3
• InChIKey: NQYDNUKRKWAKET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-fluorophenyl)methyl][(4-methoxyphenyl)methyl]amine
• IUPAC Traditional name: [(2-fluorophenyl)methyl][(4-methoxyphenyl)methyl]amine
• Synonyms: N-(2-Fluorobenzyl)-4-methoxybenzylamine; (2-Fluoro-benzyl)-(4-methoxy-benzyl)-amine; (2-fluorobenzyl)(4-methoxybenzyl)amine

Database IDs

• CAS Number: 418788-17-7
• MDL Number: MFCD01135977
• PubChem SID: 160976538
• PubChem CID: 777028

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.57384235
• LogD (pH = 7.4): 2.2909079
• Log P: 3.2410984
• Molar Refractivity: 70.5982 cm^3
• Polarizability: 27.29194 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%