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

• ChemBase ID: 56004
• Molecular Formular: C9H7F3N2O
• Molecular Mass: 216.1598896
• Monoisotopic Mass: 216.05104751
• SMILES: C(c1cc2NC(=O)CNc2cc1)(F)(F)F
• Canonical SMILES: O=C1CNc2c(N1)cc(cc2)C(F)(F)F
• InChI: InChI=1S/C9H7F3N2O/c10-9(11,12)5-1-2-6-7(3-5)14-8(15)4-13-6/h1-3,13H,4H2,(H,14,15)
• InChIKey: DYBIQELZTJXUKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 716-81-4
• MDL Number: MFCD01435942
• PubChem SID: 162060767
• PubChem CID: 5311897

CALCULATED PROPERTIES

• Acid pKa: 12.981305
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2628529
• LogD (pH = 7.4): 1.26291
• Log P: 1.2629118
• Molar Refractivity: 50.5294 cm^3
• Polarizability: 16.925526 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.977

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%