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

• ChemBase ID: 802455
• Molecular Formular: C9H7F3N2O
• Molecular Mass: 216.1598896
• Monoisotopic Mass: 216.05104751
• SMILES: C1(=O)CCc2nc(ncc2C1)C(F)(F)F
• Canonical SMILES: O=C1CCc2c(C1)cnc(n2)C(F)(F)F
• InChI: InChI=1S/C9H7F3N2O/c10-9(11,12)8-13-4-5-3-6(15)1-2-7(5)14-8/h4H,1-3H2
• InChIKey: YADFDLPFUCKKQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 12.411876
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8777208
• LogD (pH = 7.4): 1.8777167
• Log P: 1.877721
• Molar Refractivity: 46.0567 cm^3
• Polarizability: 16.61172 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%