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

• ChemBase ID: 813947
• Molecular Formular: C9H7F3N2O
• Molecular Mass: 216.1598896
• Monoisotopic Mass: 216.05104751
• SMILES: C1CCc2nc(ncc2C1=O)C(F)(F)F
• Canonical SMILES: O=C1CCCc2c1cnc(n2)C(F)(F)F
• InChI: InChI=1S/C9H7F3N2O/c10-9(11,12)8-13-4-5-6(14-8)2-1-3-7(5)15/h4H,1-3H2
• InChIKey: VXIDDLIFONZKKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1196156-27-0

CALCULATED PROPERTIES

• Acid pKa: 15.33383
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6988378
• LogD (pH = 7.4): 1.6988378
• Log P: 1.6988378
• Molar Refractivity: 46.2018 cm^3
• Polarizability: 16.600351 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%