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

• ChemBase ID: 802482
• Molecular Formular: C9H7F3N2O
• Molecular Mass: 216.1598896
• Monoisotopic Mass: 216.05104751
• SMILES: C1C(=O)Cc2ncnc(c2C1)C(F)(F)F
• Canonical SMILES: O=C1CCc2c(C1)ncnc2C(F)(F)F
• InChI: InChI=1S/C9H7F3N2O/c10-9(11,12)8-6-2-1-5(15)3-7(6)13-4-14-8/h4H,1-3H2
• InChIKey: UFQMSOHLLFVDJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-7-one
• IUPAC Traditional name: 4-(trifluoromethyl)-6,8-dihydro-5H-quinazolin-7-one
• Synonyms: 4-(TRIFLUOROMETHYL)-5,8-DIHYDROQUINAZOLIN-7(6H)-ONE

CALCULATED PROPERTIES

• Acid pKa: 12.243195
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9723195
• LogD (pH = 7.4): 1.9723148
• Log P: 1.972321
• Molar Refractivity: 46.0756 cm^3
• Polarizability: 16.607937 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%