2,6-difluoro-N-[(4-fluorophenyl)methyl]benzamide

• ChemBase ID: 300565
• Molecular Formular: C14H10F3NO
• Molecular Mass: 265.2305096
• Monoisotopic Mass: 265.07144861
• SMILES: c1cc(c(c(c1)F)C(=O)NCc1ccc(cc1)F)F
• Canonical SMILES: O=C(c1c(F)cccc1F)NCc1ccc(cc1)F
• InChI: InChI=1S/C14H10F3NO/c15-10-6-4-9(5-7-10)8-18-14(19)13-11(16)2-1-3-12(13)17/h1-7H,8H2,(H,18,19)
• InChIKey: LTVZCHBMWJWKBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-difluoro-N-[(4-fluorophenyl)methyl]benzamide
• IUPAC Traditional name: 2,6-difluoro-N-[(4-fluorophenyl)methyl]benzamide
• Synonyms: 2,6-Difluoro-N-(4-fluorobenzyl)benzamide

Database IDs

• MDL Number: MFCD04804831

CALCULATED PROPERTIES

• Acid pKa: 11.68931
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.200141
• LogD (pH = 7.4): 3.2001214
• Log P: 3.2001412
• Molar Refractivity: 65.2949 cm^3
• Polarizability: 23.726423 Å^3
• Polar Surface Area: 29.1 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%