6-(trifluoromethyl)-1,2,3,4-tetrahydroquinazoline-2,4-dione

• ChemBase ID: 289714
• Molecular Formular: C9H5F3N2O2
• Molecular Mass: 230.1434096
• Monoisotopic Mass: 230.03031207
• SMILES: O=c1[nH]c(=O)c2c([nH]1)ccc(c2)C(F)(F)F
• Canonical SMILES: O=c1[nH]c(=O)c2c([nH]1)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C9H5F3N2O2/c10-9(11,12)4-1-2-6-5(3-4)7(15)14-8(16)13-6/h1-3H,(H2,13,14,15,16)
• InChIKey: ARSVFINRONYDSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(trifluoromethyl)-1,2,3,4-tetrahydroquinazoline-2,4-dione
• IUPAC Traditional name: 6-(trifluoromethyl)-1,3-dihydroquinazoline-2,4-dione
• Synonyms: 6-(Trifluoromethyl)quinazoline-2,4(1H,3H)-dione

Database IDs

• CAS Number: 864291-33-8
• PubChem SID: 180675245
• PubChem CID: 34176116

CALCULATED PROPERTIES

• Acid pKa: 9.53419
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2747564
• LogD (pH = 7.4): 2.2716568
• Log P: 2.274796
• Molar Refractivity: 49.7498 cm^3
• Polarizability: 16.953194 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%