N-[4-(propan-2-yl)phenyl]-3-(trifluoromethyl)benzamide

• ChemBase ID: 299841
• Molecular Formular: C17H16F3NO
• Molecular Mass: 307.3102496
• Monoisotopic Mass: 307.1183988
• SMILES: CC(C)c1ccc(cc1)NC(=O)c1cccc(c1)C(F)(F)F
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C17H16F3NO/c1-11(2)12-6-8-15(9-7-12)21-16(22)13-4-3-5-14(10-13)17(18,19)20/h3-11H,1-2H3,(H,21,22)
• InChIKey: OIWDKFUAUBXHFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(propan-2-yl)phenyl]-3-(trifluoromethyl)benzamide
• IUPAC Traditional name: N-(4-isopropylphenyl)-3-(trifluoromethyl)benzamide
• Synonyms: N-(4-Isopropylphenyl)-3-(trifluoromethyl)benzamide

Database IDs

• PubChem SID: 180685372
• PubChem CID: 7957075

CALCULATED PROPERTIES

• Acid pKa: 13.7403
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.1879883
• LogD (pH = 7.4): 5.1879883
• Log P: 5.1879883
• Molar Refractivity: 81.756 cm^3
• Polarizability: 29.370476 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

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%