N-[(2-fluorophenyl)methyl]-2-(trifluoromethyl)aniline

• ChemBase ID: 299341
• Molecular Formular: C14H11F4N
• Molecular Mass: 269.2374528
• Monoisotopic Mass: 269.08276224
• SMILES: c1ccc(c(c1)CNc1ccccc1C(F)(F)F)F
• Canonical SMILES: Fc1ccccc1CNc1ccccc1C(F)(F)F
• InChI: InChI=1S/C14H11F4N/c15-12-7-3-1-5-10(12)9-19-13-8-4-2-6-11(13)14(16,17)18/h1-8,19H,9H2
• InChIKey: ASCPOHCDSLZUJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-fluorophenyl)methyl]-2-(trifluoromethyl)aniline
• IUPAC Traditional name: N-[(2-fluorophenyl)methyl]-2-(trifluoromethyl)aniline
• Synonyms: N-(2-Fluorobenzyl)-2-(trifluoromethyl)aniline

Database IDs

• CAS Number: 1024247-14-0
• PubChem SID: 180684872
• PubChem CID: 4711834

CALCULATED PROPERTIES

• Acid pKa: 17.374504
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.1909513
• LogD (pH = 7.4): 4.191046
• Log P: 4.1910477
• Molar Refractivity: 67.0545 cm^3
• Polarizability: 23.658293 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%