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

• ChemBase ID: 299294
• Molecular Formular: C15H16FNO
• Molecular Mass: 245.2920432
• Monoisotopic Mass: 245.12159236
• SMILES: COc1ccccc1CNCc1ccc(cc1)F
• Canonical SMILES: COc1ccccc1CNCc1ccc(cc1)F
• InChI: InChI=1S/C15H16FNO/c1-18-15-5-3-2-4-13(15)11-17-10-12-6-8-14(16)9-7-12/h2-9,17H,10-11H2,1H3
• InChIKey: IUVJBOANWORKMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 499997-38-5
• MDL Number: MFCD01135929
• PubChem SID: 180684825
• PubChem CID: 777026

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.53972965
• LogD (pH = 7.4): 2.2489088
• Log P: 3.2410984
• Molar Refractivity: 70.5982 cm^3
• Polarizability: 27.292334 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 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%