4-ethyl-N-[(3-fluorophenyl)methyl]aniline

• ChemBase ID: 291010
• Molecular Formular: C15H16FN
• Molecular Mass: 229.2926432
• Monoisotopic Mass: 229.12667774
• SMILES: Fc1cc(CNc2ccc(CC)cc2)ccc1
• Canonical SMILES: CCc1ccc(cc1)NCc1cccc(c1)F
• InChI: InChI=1S/C15H16FN/c1-2-12-6-8-15(9-7-12)17-11-13-4-3-5-14(16)10-13/h3-10,17H,2,11H2,1H3
• InChIKey: BWSJQBHJGAMYGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-N-[(3-fluorophenyl)methyl]aniline
• IUPAC Traditional name: 4-ethyl-N-[(3-fluorophenyl)methyl]aniline
• Synonyms: 4-Ethyl-N-(3-fluorobenzyl)aniline; N-(4-Ethylphenyl)-3-fluorobenzylamine; 4-Ethyl-N-(3-fluorobenzyl)aniline

Database IDs

• CAS Number: 852934-06-6; 1019492-41-1
• MDL Number: MFCD11146035
• PubChem SID: 180676541
• PubChem CID: 28479340

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.2446847
• LogD (pH = 7.4): 4.270845
• Log P: 4.271189
• Molar Refractivity: 70.723 cm^3
• Polarizability: 26.161903 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: 95+%; 97%