[(3-fluorophenyl)methyl][(2-methylphenyl)methyl]amine

• ChemBase ID: 299849
• Molecular Formular: C15H16FN
• Molecular Mass: 229.2926432
• Monoisotopic Mass: 229.12667774
• SMILES: Cc1ccccc1CNCc1cccc(c1)F
• Canonical SMILES: Fc1cccc(c1)CNCc1ccccc1C
• InChI: InChI=1S/C15H16FN/c1-12-5-2-3-7-14(12)11-17-10-13-6-4-8-15(16)9-13/h2-9,17H,10-11H2,1H3
• InChIKey: JJWCQOAYIPNKPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1039817-22-5
• PubChem SID: 180685380
• PubChem CID: 28832591

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.8930932
• LogD (pH = 7.4): 2.3921754
• Log P: 3.9121912
• Molar Refractivity: 69.1762 cm^3
• Polarizability: 26.55523 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 27-36-60
• 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%