methyl 6-(trifluoromethyl)-1H-indole-2-carboxylate

• ChemBase ID: 96856
• Molecular Formular: C11H8F3NO2
• Molecular Mass: 243.1819296
• Monoisotopic Mass: 243.05071316
• SMILES: [nH]1c2c(ccc(c2)C(F)(F)F)cc1C(=O)OC
• Canonical SMILES: COC(=O)c1cc2c([nH]1)cc(cc2)C(F)(F)F
• InChI: InChI=1S/C11H8F3NO2/c1-17-10(16)9-4-6-2-3-7(11(12,13)14)5-8(6)15-9/h2-5,15H,1H3
• InChIKey: DOPVUBUBIYMLBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-(trifluoromethyl)-1H-indole-2-carboxylate
• IUPAC Traditional name: methyl 6-(trifluoromethyl)-1H-indole-2-carboxylate
• Synonyms: Methyl 6-(trifluoromethyl)-1H-indole-2-carboxylate

Database IDs

• CAS Number: 887360-34-1
• MDL Number: MFCD07357592
• PubChem SID: 162083500
• PubChem CID: 7141910

CALCULATED PROPERTIES

• Acid pKa: 10.947802
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.873333
• LogD (pH = 7.4): 2.8732264
• Log P: 2.8733344
• Molar Refractivity: 55.021 cm^3
• Polarizability: 21.063896 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%