tert-butyl 5-(trifluoromethoxy)-1H-indazole-1-carboxylate

• ChemBase ID: 98490
• Molecular Formular: C13H13F3N2O3
• Molecular Mass: 302.2491296
• Monoisotopic Mass: 302.08782695
• SMILES: n1cc2c(ccc(c2)OC(F)(F)F)n1C(=O)OC(C)(C)C
• Canonical SMILES: O=C(n1ncc2c1ccc(c2)OC(F)(F)F)OC(C)(C)C
• InChI: InChI=1S/C13H13F3N2O3/c1-12(2,3)21-11(19)18-10-5-4-9(20-13(14,15)16)6-8(10)7-17-18/h4-7H,1-3H3
• InChIKey: BWWMSZUCQJXCLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 5-(trifluoromethoxy)-1H-indazole-1-carboxylate
• IUPAC Traditional name: tert-butyl 5-(trifluoromethoxy)indazole-1-carboxylate
• Synonyms: tert-Butyl 5-(trifluoromethoxy)-1H-indazole-1-carboxylate; 1-(tert-Butoxycarbonyl)-5-(trifluoromethoxy)-1H-indazole; 5-(Trifluoromethoxy)-1H-indazole, N1-BOC protected

Database IDs

• MDL Number: MFCD20481820
• PubChem SID: 162084910
• PubChem CID: 71299640

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7204792
• LogD (pH = 7.4): 3.7204792
• Log P: 3.7204792
• Molar Refractivity: 63.8429 cm^3
• Polarizability: 26.46426 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold