2-fluoro-N-[(2-fluorophenyl)methyl]-4-methylaniline

• ChemBase ID: 299544
• Molecular Formular: C14H13F2N
• Molecular Mass: 233.2565264
• Monoisotopic Mass: 233.10160586
• SMILES: Cc1ccc(c(c1)F)NCc1ccccc1F
• Canonical SMILES: Cc1ccc(c(c1)F)NCc1ccccc1F
• InChI: InChI=1S/C14H13F2N/c1-10-6-7-14(13(16)8-10)17-9-11-4-2-3-5-12(11)15/h2-8,17H,9H2,1H3
• InChIKey: HBUCENNMTSMUME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-N-[(2-fluorophenyl)methyl]-4-methylaniline
• IUPAC Traditional name: 2-fluoro-N-[(2-fluorophenyl)methyl]-4-methylaniline
• Synonyms: 2-Fluoro-N-(2-fluoro-4-methylphenyl)benzylamine; 2-Fluoro-N-(2-fluorobenzyl)-4-methylaniline

Database IDs

• CAS Number: 1039823-53-4
• PubChem SID: 180685075
• PubChem CID: 28879313

CALCULATED PROPERTIES

• Acid pKa: 16.77226
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.9685042
• LogD (pH = 7.4): 3.969312
• Log P: 3.9693222
• Molar Refractivity: 66.3384 cm^3
• Polarizability: 23.978413 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%