N-benzyl-2,6-difluorobenzamide

• ChemBase ID: 300204
• Molecular Formular: C14H11F2NO
• Molecular Mass: 247.2400464
• Monoisotopic Mass: 247.08087042
• SMILES: c1ccc(cc1)CNC(=O)c1c(cccc1F)F
• Canonical SMILES: O=C(c1c(F)cccc1F)NCc1ccccc1
• InChI: InChI=1S/C14H11F2NO/c15-11-7-4-8-12(16)13(11)14(18)17-9-10-5-2-1-3-6-10/h1-8H,9H2,(H,17,18)
• InChIKey: LYKBBSBASKSGFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2,6-difluorobenzamide
• IUPAC Traditional name: N-benzyl-2,6-difluorobenzamide
• Synonyms: N-Benzyl-2,6-difluorobenzamide

Database IDs

• MDL Number: MFCD01615456

CALCULATED PROPERTIES

• Acid pKa: 11.6129875
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0574389
• LogD (pH = 7.4): 3.0574157
• Log P: 3.057439
• Molar Refractivity: 65.0785 cm^3
• Polarizability: 23.95402 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%