2-ethoxy-N-[(3-fluorophenyl)methyl]aniline

• ChemBase ID: 299739
• Molecular Formular: C15H16FNO
• Molecular Mass: 245.2920432
• Monoisotopic Mass: 245.12159236
• SMILES: CCOc1ccccc1NCc1cccc(c1)F
• Canonical SMILES: CCOc1ccccc1NCc1cccc(c1)F
• InChI: InChI=1S/C15H16FNO/c1-2-18-15-9-4-3-8-14(15)17-11-12-6-5-7-13(16)10-12/h3-10,17H,2,11H2,1H3
• InChIKey: CRPFRYINIOOUFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-N-[(3-fluorophenyl)methyl]aniline
• IUPAC Traditional name: 2-ethoxy-N-[(3-fluorophenyl)methyl]aniline
• Synonyms: N-(2-Ethoxyphenyl)-3-fluorobenzylamine; 2-Ethoxy-N-(3-fluorobenzyl)aniline

Database IDs

• CAS Number: 1019550-62-9
• MDL Number: MFCD11141664
• PubChem SID: 180685270
• PubChem CID: 28441098

CALCULATED PROPERTIES

• Acid pKa: 19.013834
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4887216
• LogD (pH = 7.4): 3.5120301
• Log P: 3.5123358
• Molar Refractivity: 72.2926 cm^3
• Polarizability: 26.908724 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: 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%