4-ethyl-N-[(2-fluorophenyl)methyl]aniline

• ChemBase ID: 299654
• Molecular Formular: C15H16FN
• Molecular Mass: 229.2926432
• Monoisotopic Mass: 229.12667774
• SMILES: C(C)c1ccc(NCc2c(cccc2)F)cc1
• Canonical SMILES: CCc1ccc(cc1)NCc1ccccc1F
• InChI: InChI=1S/C15H16FN/c1-2-12-7-9-14(10-8-12)17-11-13-5-3-4-6-15(13)16/h3-10,17H,2,11H2,1H3
• InChIKey: SSTWUCUWRUAVBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-N-[(2-fluorophenyl)methyl]aniline
• IUPAC Traditional name: 4-ethyl-N-[(2-fluorophenyl)methyl]aniline
• Synonyms: N-(4-Ethylphenyl)-2-fluorobenzylamine; 4-Ethyl-N-(2-fluorobenzyl)aniline

Database IDs

• CAS Number: 1019570-78-5
• PubChem SID: 180685185
• PubChem CID: 28479702

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.2500157
• LogD (pH = 7.4): 4.270916
• Log P: 4.271189
• Molar Refractivity: 70.723 cm^3
• Polarizability: 26.161762 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: 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%