tert-butyl 5-chloro-6-(trifluoromethyl)-1H-indole-1-carboxylate

• ChemBase ID: 66938
• Molecular Formular: C14H13ClF3NO2
• Molecular Mass: 319.7067296
• Monoisotopic Mass: 319.058691
• SMILES: n1(ccc2cc(c(cc12)C(F)(F)F)Cl)C(=O)OC(C)(C)C
• Canonical SMILES: Clc1cc2ccn(c2cc1C(F)(F)F)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H13ClF3NO2/c1-13(2,3)21-12(20)19-5-4-8-6-10(15)9(7-11(8)19)14(16,17)18/h4-7H,1-3H3
• InChIKey: AJNOEIVXKKDODB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 5-chloro-6-(trifluoromethyl)-1H-indole-1-carboxylate
• IUPAC Traditional name: tert-butyl 5-chloro-6-(trifluoromethyl)indole-1-carboxylate
• Synonyms: 1-Boc-5-Chloro-6-trifluoromethyl-1H-indole

Database IDs

• CAS Number: 1209101-50-7
• MDL Number: MFCD09909714
• PubChem SID: 162032674
• PubChem CID: 45789935

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.546961
• LogD (pH = 7.4): 4.546961
• Log P: 4.546961
• Molar Refractivity: 72.6225 cm^3
• Polarizability: 28.479223 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%