4-fluoro-N-[(4-fluorophenyl)methyl]benzamide

• ChemBase ID: 299753
• Molecular Formular: C14H11F2NO
• Molecular Mass: 247.2400464
• Monoisotopic Mass: 247.08087042
• SMILES: c1cc(ccc1CNC(=O)c1ccc(cc1)F)F
• Canonical SMILES: Fc1ccc(cc1)CNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C14H11F2NO/c15-12-5-1-10(2-6-12)9-17-14(18)11-3-7-13(16)8-4-11/h1-8H,9H2,(H,17,18)
• InChIKey: CJFYBDORFMDXTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-N-[(4-fluorophenyl)methyl]benzamide
• IUPAC Traditional name: 4-fluoro-N-[(4-fluorophenyl)methyl]benzamide
• Synonyms: 4-Fluoro-N-(4-fluorobenzyl)benzamide

Database IDs

• CAS Number: 512181-73-6
• PubChem SID: 180685284
• PubChem CID: 2303704

CALCULATED PROPERTIES

• Acid pKa: 13.574196
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.057439
• LogD (pH = 7.4): 3.0574389
• Log P: 3.057439
• Molar Refractivity: 65.0785 cm^3
• Polarizability: 23.950367 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%