2-(3-oxo-1,2,3,4-tetrahydroquinoxalin-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide

• ChemBase ID: 233477
• Molecular Formular: C17H14F3N3O2
• Molecular Mass: 349.3071696
• Monoisotopic Mass: 349.10381136
• SMILES: N1C(=O)C(Nc2c1cccc2)CC(=O)Nc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(CC1Nc2ccccc2NC1=O)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H14F3N3O2/c18-17(19,20)10-4-3-5-11(8-10)21-15(24)9-14-16(25)23-13-7-2-1-6-12(13)22-14/h1-8,14,22H,9H2,(H,21,24)(H,23,25)
• InChIKey: IJBHZPOQIXBQAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-oxo-1,2,3,4-tetrahydroquinoxalin-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
• IUPAC Traditional name: 2-(3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
• Synonyms: 2-(3-oxo-1,2,3,4-tetrahydroquinoxalin-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide

Database IDs

• MDL Number: MFCD00709408
• PubChem SID: 164289387
• PubChem CID: 2859537

CALCULATED PROPERTIES

• Acid pKa: 13.021482
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.624128
• LogD (pH = 7.4): 2.6241646
• Log P: 2.624166
• Molar Refractivity: 89.336 cm^3
• Polarizability: 31.234426 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -°C
• Hydrophobicity(logP): 2.86

Product Information

• Purity: 95%