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

• ChemBase ID: 299393
• Molecular Formular: C13H11F2N
• Molecular Mass: 219.2299464
• Monoisotopic Mass: 219.0859558
• SMILES: c1cc(cc(c1)F)NCc1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)CNc1cccc(c1)F
• InChI: InChI=1S/C13H11F2N/c14-11-6-4-10(5-7-11)9-16-13-3-1-2-12(15)8-13/h1-8,16H,9H2
• InChIKey: HOWHCAHRSXJDGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1019613-18-3
• MDL Number: MFCD11144475
• PubChem SID: 180684924
• PubChem CID: 28455758

CALCULATED PROPERTIES

• Acid pKa: 19.900803
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4540777
• LogD (pH = 7.4): 3.455878
• Log P: 3.455901
• Molar Refractivity: 61.2972 cm^3
• Polarizability: 22.217823 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%