2-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-7-one

• ChemBase ID: 802470
• Molecular Formular: C9H7F3N2O
• Molecular Mass: 216.1598896
• Monoisotopic Mass: 216.05104751
• SMILES: C1C(=O)Cc2nc(ncc2C1)C(F)(F)F
• Canonical SMILES: O=C1CCc2c(C1)nc(nc2)C(F)(F)F
• InChI: InChI=1S/C9H7F3N2O/c10-9(11,12)8-13-4-5-1-2-6(15)3-7(5)14-8/h4H,1-3H2
• InChIKey: RSGDIJKNHIGCJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-7-one
• IUPAC Traditional name: 2-(trifluoromethyl)-6,8-dihydro-5H-quinazolin-7-one
• Synonyms: 2-(TRIFLUOROMETHYL)-5,8-DIHYDROQUINAZOLIN-7(6H)-ONE

CALCULATED PROPERTIES

• Acid pKa: 12.661848
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3351824
• LogD (pH = 7.4): 2.33518
• Log P: 2.3351824
• Molar Refractivity: 46.1085 cm^3
• Polarizability: 16.611828 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%