2,6-difluoro-N-[4-(propan-2-yl)phenyl]benzamide

• ChemBase ID: 300696
• Molecular Formular: C16H15F2NO
• Molecular Mass: 275.2932064
• Monoisotopic Mass: 275.11217055
• SMILES: CC(C)c1ccc(cc1)NC(=O)c1c(cccc1F)F
• Canonical SMILES: O=C(c1c(F)cccc1F)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C16H15F2NO/c1-10(2)11-6-8-12(9-7-11)19-16(20)15-13(17)4-3-5-14(15)18/h3-10H,1-2H3,(H,19,20)
• InChIKey: CWDIUVJBYKHCPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-difluoro-N-[4-(propan-2-yl)phenyl]benzamide
• IUPAC Traditional name: 2,6-difluoro-N-(4-isopropylphenyl)benzamide
• Synonyms: 2,6-Difluoro-N-(4-isopropylphenyl)benzamide

Database IDs

• MDL Number: MFCD04804725

CALCULATED PROPERTIES

• Acid pKa: 11.434523
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.5955434
• LogD (pH = 7.4): 4.5955057
• Log P: 4.595544
• Molar Refractivity: 76.2151 cm^3
• Polarizability: 27.716864 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%