2,2,2-trifluoro-1-[3-(trifluoromethyl)-1H-benzo[g]indazol-5-yl]ethan-1-one

• ChemBase ID: 97117
• Molecular Formular: C14H6F6N2O
• Molecular Mass: 332.2006592
• Monoisotopic Mass: 332.03843214
• SMILES: O=C(c1cc2c(c3ccccc13)[nH]nc2C(F)(F)F)C(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)c1cc2c(c3c1cccc3)[nH]nc2C(F)(F)F
• InChI: InChI=1S/C14H6F6N2O/c15-13(16,17)11-9-5-8(12(23)14(18,19)20)6-3-1-2-4-7(6)10(9)21-22-11/h1-5H,(H,21,22)
• InChIKey: WRXMHIGGGYQBLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-[3-(trifluoromethyl)-1H-benzo[g]indazol-5-yl]ethan-1-one
• IUPAC Traditional name: 2,2,2-trifluoro-1-[3-(trifluoromethyl)-1H-benzo[g]indazol-5-yl]ethanone
• Synonyms: 2,2,2-Trifluoro-1-[3-(trifluoromethyl)-1H-benzo[g]indazol-5-yl]ethanone

Database IDs

• PubChem SID: 162104355
• PubChem CID: 45933637

CALCULATED PROPERTIES

• Acid pKa: 11.929572
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.239459
• LogD (pH = 7.4): 4.239447
• Log P: 4.2394595
• Molar Refractivity: 69.538 cm^3
• Polarizability: 26.351183 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant