4-(trifluoromethyl)-12-oxa-2,3,5,7-tetraazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-13-one

• ChemBase ID: 255016
• Molecular Formular: C9H5F3N4O2
• Molecular Mass: 258.1568096
• Monoisotopic Mass: 258.03646008
• SMILES: n12c(nc(n1)C(F)(F)F)ncc1c2C(=O)OCC1
• Canonical SMILES: O=C1OCCc2c1n1nc(nc1nc2)C(F)(F)F
• InChI: InChI=1S/C9H5F3N4O2/c10-9(11,12)7-14-8-13-3-4-1-2-18-6(17)5(4)16(8)15-7/h3H,1-2H2
• InChIKey: MWECDJQVERHWDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethyl)-12-oxa-2,3,5,7-tetraazatricyclo[7.4.0.0^2,^6]trideca-1(9),3,5,7-tetraen-13-one
• IUPAC Traditional name: 4-(trifluoromethyl)-12-oxa-2,3,5,7-tetraazatricyclo[7.4.0.0^2,^6]trideca-1(9),3,5,7-tetraen-13-one
• Synonyms: 2-(trifluoromethyl)-6,7-dihydro-9H-pyrano[4,3-e][1,2,4]triazolo[1,5-a]pyrimidin-9-one

Database IDs

• MDL Number: MFCD09971381
• PubChem SID: 164310926
• PubChem CID: 28819071

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.529727
• LogD (pH = 7.4): 1.529727
• Log P: 1.529727
• Molar Refractivity: 64.4519 cm^3
• Polarizability: 18.690159 Å^3
• Polar Surface Area: 69.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): 0.859

Product Information

• Purity: 95%