2,6-difluoro-N-[(3-fluorophenyl)methyl]aniline

• ChemBase ID: 299528
• Molecular Formular: C13H10F3N
• Molecular Mass: 237.2204096
• Monoisotopic Mass: 237.07653399
• SMILES: c1cc(cc(c1)F)CNc1c(cccc1F)F
• Canonical SMILES: Fc1cccc(c1)CNc1c(F)cccc1F
• InChI: InChI=1S/C13H10F3N/c14-10-4-1-3-9(7-10)8-17-13-11(15)5-2-6-12(13)16/h1-7,17H,8H2
• InChIKey: FZRGCHHMGGZDNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-difluoro-N-[(3-fluorophenyl)methyl]aniline
• IUPAC Traditional name: 2,6-difluoro-N-[(3-fluorophenyl)methyl]aniline
• Synonyms: N-(2,6-Difluorophenyl)-3-fluorobenzylamine; 2,6-Difluoro-N-(3-fluorobenzyl)aniline

Database IDs

• CAS Number: 1039839-41-2
• MDL Number: MFCD11180926
• PubChem SID: 180685059
• PubChem CID: 28879067

CALCULATED PROPERTIES

• Acid pKa: 12.652753
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5985894
• LogD (pH = 7.4): 3.5986006
• Log P: 3.5986028
• Molar Refractivity: 61.5136 cm^3
• Polarizability: 21.961653 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: 27-36-60
• 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%