5-(trifluoromethyl)-1,3-diazinane-2,4-dione

• ChemBase ID: 98704
• Molecular Formular: C5H5F3N2O2
• Molecular Mass: 182.1006096
• Monoisotopic Mass: 182.03031207
• SMILES: N1CC(C(=O)NC1=O)C(F)(F)F
• Canonical SMILES: O=C1NCC(C(=O)N1)C(F)(F)F
• InChI: InChI=1S/C5H5F3N2O2/c6-5(7,8)2-1-9-4(12)10-3(2)11/h2H,1H2,(H2,9,10,11,12)
• InChIKey: ACYJXCFDMOGNSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethyl)-1,3-diazinane-2,4-dione
• IUPAC Traditional name: 5-(trifluoromethyl)-1,3-diazinane-2,4-dione
• Synonyms: 5,6-Dihydro-5-(trifluoromethyl)pyrimidine-2,4(1H,3H)-dione; 5,6-Dihydro-5-(trifluoromethyl)uracil; Uracil, (+/-)-5-trifluoromethyl-5,6-dihydro-

Database IDs

• CAS Number: 2145-56-4
• MDL Number: MFCD00042261
• PubChem SID: 162085087
• PubChem CID: 5638

CALCULATED PROPERTIES

• Acid pKa: 8.17099
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.30671233
• LogD (pH = 7.4): -0.37318277
• Log P: -0.30579436
• Molar Refractivity: 31.2525 cm^3
• Polarizability: 11.596055 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 0.1 M HCl: soluble5 mg/mL; ethanol: >10 mg/mL
• Melting Point: 203-205°C; 205-206 °C
• Flash Point: >110°C

Safety Information

• Storage Warning: Toxic
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Empirical Formula (Hill Notation): C5H5N2O2F3