N-(4-butylphenyl)-4-(trifluoromethyl)benzamide

• ChemBase ID: 299697
• Molecular Formular: C18H18F3NO
• Molecular Mass: 321.3368296
• Monoisotopic Mass: 321.13404886
• SMILES: CCCCc1ccc(cc1)NC(=O)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: CCCCc1ccc(cc1)NC(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C18H18F3NO/c1-2-3-4-13-5-11-16(12-6-13)22-17(23)14-7-9-15(10-8-14)18(19,20)21/h5-12H,2-4H2,1H3,(H,22,23)
• InChIKey: CSHXLSXUVLIZIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-butylphenyl)-4-(trifluoromethyl)benzamide
• IUPAC Traditional name: N-(4-butylphenyl)-4-(trifluoromethyl)benzamide
• Synonyms: N-(4-n-Butylphenyl)-4-(trifluoromethyl)benzamide

Database IDs

• MDL Number: MFCD22380729
• PubChem SID: 180685228
• PubChem CID: 73996276

CALCULATED PROPERTIES

• Acid pKa: 13.843756
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.7901063
• LogD (pH = 7.4): 5.7901063
• Log P: 5.7901063
• Molar Refractivity: 86.4094 cm^3
• Polarizability: 31.197334 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

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%