tert-butyl 6-fluoro-1H-indole-1-carboxylate

• ChemBase ID: 65142
• Molecular Formular: C13H14FNO2
• Molecular Mass: 235.2541632
• Monoisotopic Mass: 235.10085691
• SMILES: c1c(cc2n(ccc2c1)C(=O)OC(C)(C)C)F
• Canonical SMILES: Fc1ccc2c(c1)n(cc2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H14FNO2/c1-13(2,3)17-12(16)15-7-6-9-4-5-10(14)8-11(9)15/h4-8H,1-3H3
• InChIKey: JYJYZNQHVVDOIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 6-fluoro-1H-indole-1-carboxylate
• IUPAC Traditional name: tert-butyl 6-fluoroindole-1-carboxylate
• Synonyms: N-(Boc)-6-fluoroindole; 1-Boc-6-Fluoro-1H-indole; tert-Butyl 6-fluoro-1H-indole-1-carboxylate

Database IDs

• CAS Number: 1208459-96-4
• MDL Number: MFCD09909713
• PubChem SID: 162030881
• PubChem CID: 45789936

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2077696
• LogD (pH = 7.4): 3.2077696
• Log P: 3.2077696
• Molar Refractivity: 62.0604 cm^3
• Polarizability: 25.133575 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%