N-[(3-fluorophenyl)methyl]-2,4-dimethylaniline

• ChemBase ID: 299231
• Molecular Formular: C15H16FN
• Molecular Mass: 229.2926432
• Monoisotopic Mass: 229.12667774
• SMILES: Cc1ccc(c(c1)C)NCc1cccc(c1)F
• Canonical SMILES: Cc1ccc(c(c1)C)NCc1cccc(c1)F
• InChI: InChI=1S/C15H16FN/c1-11-6-7-15(12(2)8-11)17-10-13-4-3-5-14(16)9-13/h3-9,17H,10H2,1-2H3
• InChIKey: LLZRRNVGXDSMLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-fluorophenyl)methyl]-2,4-dimethylaniline
• IUPAC Traditional name: N-[(3-fluorophenyl)methyl]-2,4-dimethylaniline
• Synonyms: N-(3-Fluorobenzyl)-2,4-dimethylaniline

Database IDs

• CAS Number: 1019565-78-6
• PubChem SID: 180684762
• PubChem CID: 28422372

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.3140674
• LogD (pH = 7.4): 4.339705
• Log P: 4.3400416
• Molar Refractivity: 71.1632 cm^3
• Polarizability: 26.084055 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• 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%