N-[(4-fluorophenyl)methyl]-3,4-dimethoxyaniline

• ChemBase ID: 299806
• Molecular Formular: C15H16FNO2
• Molecular Mass: 261.2914432
• Monoisotopic Mass: 261.11650698
• SMILES: Fc1ccc(CNc2cc(c(cc2)OC)OC)cc1
• Canonical SMILES: COc1cc(NCc2ccc(cc2)F)ccc1OC
• InChI: InChI=1S/C15H16FNO2/c1-18-14-8-7-13(9-15(14)19-2)17-10-11-3-5-12(16)6-4-11/h3-9,17H,10H2,1-2H3
• InChIKey: HNTRLHCVROKZFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-fluorophenyl)methyl]-3,4-dimethoxyaniline
• IUPAC Traditional name: N-[(4-fluorophenyl)methyl]-3,4-dimethoxyaniline
• Synonyms: N-(3,4-Dimethoxyphenyl)-4-fluorobenzylamine; N-(4-Fluorobenzyl)-3,4-dimethoxyaniline

Database IDs

• CAS Number: 1019542-69-8
• PubChem SID: 180685337
• PubChem CID: 28447096

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.950671
• LogD (pH = 7.4): 2.997229
• Log P: 2.9978564
• Molar Refractivity: 74.0072 cm^3
• Polarizability: 27.59204 Å^3
• Polar Surface Area: 30.49 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%