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

• ChemBase ID: 251593
• Molecular Formular: C12H10ClF3N2O2
• Molecular Mass: 306.6682096
• Monoisotopic Mass: 306.03828991
• SMILES: N1(C(=O)C(Cl)C)c2c(NC(=O)C1)cc(C(F)(F)F)cc2
• Canonical SMILES: O=C1Nc2cc(ccc2N(C1)C(=O)C(Cl)C)C(F)(F)F
• InChI: InChI=1S/C12H10ClF3N2O2/c1-6(13)11(20)18-5-10(19)17-8-4-7(12(14,15)16)2-3-9(8)18/h2-4,6H,5H2,1H3,(H,17,19)
• InChIKey: MVBVRELPTVNQGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09802003
• PubChem SID: 164307503
• PubChem CID: 42920715

CALCULATED PROPERTIES

• Acid pKa: 12.183079
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9980181
• LogD (pH = 7.4): 1.9980114
• Log P: 1.9980181
• Molar Refractivity: 67.5616 cm^3
• Polarizability: 24.436813 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154°C
• Hydrophobicity(logP): 2.978

Product Information

• Purity: 95%