N-(naphthalen-1-yl)-3-(trifluoromethyl)benzamide

• ChemBase ID: 299578
• Molecular Formular: C18H12F3NO
• Molecular Mass: 315.2891896
• Monoisotopic Mass: 315.08709867
• SMILES: c1ccc2c(c1)cccc2NC(=O)c1cccc(c1)C(F)(F)F
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)Nc1cccc2c1cccc2
• InChI: InChI=1S/C18H12F3NO/c19-18(20,21)14-8-3-7-13(11-14)17(23)22-16-10-4-6-12-5-1-2-9-15(12)16/h1-11H,(H,22,23)
• InChIKey: MSMJKDNPWQCXLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(naphthalen-1-yl)-3-(trifluoromethyl)benzamide
• IUPAC Traditional name: N-(naphthalen-1-yl)-3-(trifluoromethyl)benzamide
• Synonyms: N-(1-Naphthyl)-3-(trifluoromethyl)benzamide

Database IDs

• MDL Number: MFCD01220311
• PubChem SID: 180685109
• PubChem CID: 531814

CALCULATED PROPERTIES

• Acid pKa: 13.294837
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.932456
• LogD (pH = 7.4): 4.9324555
• Log P: 4.932456
• Molar Refractivity: 84.0154 cm^3
• Polarizability: 31.351732 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%