N-(4-ethylphenyl)-4-fluorobenzamide

• ChemBase ID: 299991
• Molecular Formular: C15H14FNO
• Molecular Mass: 243.2761632
• Monoisotopic Mass: 243.10594229
• SMILES: CCc1ccc(cc1)NC(=O)c1ccc(cc1)F
• Canonical SMILES: CCc1ccc(cc1)NC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C15H14FNO/c1-2-11-3-9-14(10-4-11)17-15(18)12-5-7-13(16)8-6-12/h3-10H,2H2,1H3,(H,17,18)
• InChIKey: NWCRNXHLCMAWGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-ethylphenyl)-4-fluorobenzamide
• IUPAC Traditional name: N-(4-ethylphenyl)-4-fluorobenzamide
• Synonyms: N-(4-Ethylphenyl)-4-fluorobenzamide

Database IDs

• CAS Number: 101398-04-3
• MDL Number: MFCD00595942
• PubChem SID: 180685522
• PubChem CID: 2323664

CALCULATED PROPERTIES

• Acid pKa: 13.638946
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.1658225
• LogD (pH = 7.4): 4.1658225
• Log P: 4.1658225
• Molar Refractivity: 71.4501 cm^3
• Polarizability: 26.187674 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%