N-benzyl-4-fluoro-N-(propan-2-yl)benzamide

• ChemBase ID: 300041
• Molecular Formular: C17H18FNO
• Molecular Mass: 271.3293232
• Monoisotopic Mass: 271.13724242
• SMILES: CC(C)N(Cc1ccccc1)C(=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)N(C(C)C)Cc1ccccc1
• InChI: InChI=1S/C17H18FNO/c1-13(2)19(12-14-6-4-3-5-7-14)17(20)15-8-10-16(18)11-9-15/h3-11,13H,12H2,1-2H3
• InChIKey: VIVNCHIQZOBZBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-4-fluoro-N-(propan-2-yl)benzamide
• IUPAC Traditional name: N-benzyl-4-fluoro-N-isopropylbenzamide
• Synonyms: N-Benzyl-4-fluoro-N-isopropylbenzamide

Database IDs

• CAS Number: 349129-57-3
• MDL Number: MFCD01214125

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.911796
• LogD (pH = 7.4): 3.9117963
• Log P: 3.9117963
• Molar Refractivity: 78.9262 cm^3
• Polarizability: 29.763918 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4
• 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%