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

• ChemBase ID: 299313
• Molecular Formular: C15H16FN
• Molecular Mass: 229.2926432
• Monoisotopic Mass: 229.12667774
• SMILES: CCc1ccccc1NCc1cccc(c1)F
• Canonical SMILES: CCc1ccccc1NCc1cccc(c1)F
• InChI: InChI=1S/C15H16FN/c1-2-13-7-3-4-9-15(13)17-11-12-6-5-8-14(16)10-12/h3-10,17H,2,11H2,1H3
• InChIKey: WOOLUICQZIBMSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-N-[(3-fluorophenyl)methyl]aniline
• IUPAC Traditional name: 2-ethyl-N-[(3-fluorophenyl)methyl]aniline
• Synonyms: 2-Ethyl-N-(3-fluorobenzyl)aniline

Database IDs

• CAS Number: 1021043-60-6
• MDL Number: MFCD11146149
• PubChem SID: 180684844
• PubChem CID: 28480235

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.263059
• LogD (pH = 7.4): 4.2710857
• Log P: 4.271189
• Molar Refractivity: 70.723 cm^3
• Polarizability: 26.16284 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• 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%