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

• ChemBase ID: 299366
• Molecular Formular: C13H11F2N
• Molecular Mass: 219.2299464
• Monoisotopic Mass: 219.0859558
• SMILES: c1cc(cc(c1)F)CNc1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)NCc1cccc(c1)F
• InChI: InChI=1S/C13H11F2N/c14-11-4-6-13(7-5-11)16-9-10-2-1-3-12(15)8-10/h1-8,16H,9H2
• InChIKey: UBSHCRLMBHFXHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-N-[(3-fluorophenyl)methyl]aniline
• IUPAC Traditional name: 4-fluoro-N-[(3-fluorophenyl)methyl]aniline
• Synonyms: 4-Fluoro-N-(3-fluorobenzyl)aniline

Database IDs

• CAS Number: 80143-76-6
• PubChem SID: 180684897
• PubChem CID: 12937051

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4424815
• LogD (pH = 7.4): 3.4557295
• Log P: 3.455901
• Molar Refractivity: 61.2972 cm^3
• Polarizability: 22.217653 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• 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%