2-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-11-carboxylic acid

• ChemBase ID: 17008
• Molecular Formular: C11H8F3N3O2
• Molecular Mass: 271.1953296
• Monoisotopic Mass: 271.05686117
• SMILES: c1(n2c(nc3c1CCC3)cc(n2)C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)c1cc2n(n1)c(c1c(n2)CCC1)C(F)(F)F
• InChI: InChI=1S/C11H8F3N3O2/c12-11(13,14)9-5-2-1-3-6(5)15-8-4-7(10(18)19)16-17(8)9/h4H,1-3H2,(H,18,19)
• InChIKey: RVVIKJAZPQYDOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.0^3,^7]dodeca-2,7,9,11-tetraene-11-carboxylic acid; 2-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.0^{3,7}]dodeca-2,7,9,11-tetraene-11-carboxylic acid
• IUPAC Traditional name: 2-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.0^3,^7]dodeca-2,7,9,11-tetraene-11-carboxylic acid; 2-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.0^{3,7}]dodeca-2,7,9,11-tetraene-11-carboxylic acid
• Synonyms: 8-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid; 8-Trifluoromethyl-6,7-dihydro-5H-cyclopenta[d]-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

Database IDs

• CAS Number: 505054-58-0
• MDL Number: MFCD02736941
• PubChem SID: 160980315
• PubChem CID: 777464

CALCULATED PROPERTIES

• Acid pKa: 3.1331728
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.03579912
• LogD (pH = 7.4): -1.0806614
• Log P: 2.3758569
• Molar Refractivity: 68.9664 cm^3
• Polarizability: 20.849571 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false