3,5-difluoro-N-[(3-fluorophenyl)methyl]aniline

• ChemBase ID: 299218
• Molecular Formular: C13H10F3N
• Molecular Mass: 237.2204096
• Monoisotopic Mass: 237.07653399
• SMILES: c1cc(cc(c1)F)CNc1cc(cc(c1)F)F
• Canonical SMILES: Fc1cccc(c1)CNc1cc(F)cc(c1)F
• InChI: InChI=1S/C13H10F3N/c14-10-3-1-2-9(4-10)8-17-13-6-11(15)5-12(16)7-13/h1-7,17H,8H2
• InChIKey: ZIIHKELJSWGJSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-difluoro-N-[(3-fluorophenyl)methyl]aniline
• IUPAC Traditional name: 3,5-difluoro-N-[(3-fluorophenyl)methyl]aniline
• Synonyms: 3,5-Difluoro-N-(3-fluorobenzyl)aniline

Database IDs

• CAS Number: 1020962-48-4
• PubChem SID: 180684749
• PubChem CID: 28485389

CALCULATED PROPERTIES

• Acid pKa: 18.397951
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5983047
• LogD (pH = 7.4): 3.5985992
• Log P: 3.5986028
• Molar Refractivity: 61.5136 cm^3
• Polarizability: 21.959488 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%