4-(2-chloroacetyl)-7-(trifluoromethyl)-1,2,3,4-tetrahydroquinoxalin-2-one

• ChemBase ID: 251594
• Molecular Formular: C11H8ClF3N2O2
• Molecular Mass: 292.6416296
• Monoisotopic Mass: 292.02263985
• SMILES: N1(c2c(NC(=O)C1)cc(C(F)(F)F)cc2)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1CC(=O)Nc2c1ccc(c2)C(F)(F)F
• InChI: InChI=1S/C11H8ClF3N2O2/c12-4-10(19)17-5-9(18)16-7-3-6(11(13,14)15)1-2-8(7)17/h1-3H,4-5H2,(H,16,18)
• InChIKey: YESRDQRPLUOUDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-chloroacetyl)-7-(trifluoromethyl)-1,2,3,4-tetrahydroquinoxalin-2-one
• IUPAC Traditional name: 4-(2-chloroacetyl)-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one
• Synonyms: 4-(chloroacetyl)-7-(trifluoromethyl)-3,4-dihydroquinoxalin-2(1H)-one

Database IDs

• MDL Number: MFCD09802004
• PubChem SID: 164307504
• PubChem CID: 25323242

CALCULATED PROPERTIES

• Molar Refractivity: 63.0677 cm^3
• Polarizability: 22.649473 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 12.1836195
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4292538
• LogD (pH = 7.4): 1.4292471
• Log P: 1.4292539

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.449

Product Information

• Purity: 95%