2-(trifluoromethyl)-3,4-dihydroquinazolin-4-one

• ChemBase ID: 42577
• Molecular Formular: C9H5F3N2O
• Molecular Mass: 214.1440096
• Monoisotopic Mass: 214.03539745
• SMILES: c1ccc2c(c1)c(=O)[nH]c(n2)C(F)(F)F
• Canonical SMILES: O=c1[nH]c(nc2c1cccc2)C(F)(F)F
• InChI: InChI=1S/C9H5F3N2O/c10-9(11,12)8-13-6-4-2-1-3-5(6)7(15)14-8/h1-4H,(H,13,14,15)
• InChIKey: LOKVXDVFZJAQMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethyl)-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2-(trifluoromethyl)-3H-quinazolin-4-one
• Synonyms: 2-(Trifluoromethyl)-4(3H)-quinazolinone; 2-(trifluoromethyl)-3,4-dihydroquinazolin-4-one

Database IDs

• CAS Number: 26059-81-4
• MDL Number: MFCD00793796
• PubChem SID: 162047340
• PubChem CID: 702189

CALCULATED PROPERTIES

• Acid pKa: 8.010605
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9045848
• LogD (pH = 7.4): 1.8225297
• Log P: 1.9057691
• Molar Refractivity: 48.4001 cm^3
• Polarizability: 16.340887 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 248 - 251 °C; 248-251°C
• Hydrophobicity(logP): 1.323

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%