4-fluoro-N-[(3-methylphenyl)methyl]benzamide

• ChemBase ID: 299620
• Molecular Formular: C15H14FNO
• Molecular Mass: 243.2761632
• Monoisotopic Mass: 243.10594229
• SMILES: Cc1cccc(c1)CNC(=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCc1cccc(c1)C
• InChI: InChI=1S/C15H14FNO/c1-11-3-2-4-12(9-11)10-17-15(18)13-5-7-14(16)8-6-13/h2-9H,10H2,1H3,(H,17,18)
• InChIKey: NUNOWUOHNVYGDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-N-[(3-methylphenyl)methyl]benzamide
• IUPAC Traditional name: 4-fluoro-N-[(3-methylphenyl)methyl]benzamide
• Synonyms: 4-Fluoro-N-(3-methylbenzyl)benzamide

Database IDs

• CAS Number: 710318-36-8
• PubChem SID: 180685151
• PubChem CID: 4071825

CALCULATED PROPERTIES

• Acid pKa: 14.552771
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4281585
• LogD (pH = 7.4): 3.4281585
• Log P: 3.4281585
• Molar Refractivity: 69.9033 cm^3
• Polarizability: 26.005384 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
• 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%