tert-butyl 4-fluoro-1H-indole-1-carboxylate

• ChemBase ID: 65311
• Molecular Formular: C13H14FNO2
• Molecular Mass: 235.2541632
• Monoisotopic Mass: 235.10085691
• SMILES: c1ccc2n(ccc2c1F)C(=O)OC(C)(C)C
• Canonical SMILES: Fc1cccc2c1ccn2C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H14FNO2/c1-13(2,3)17-12(16)15-8-7-9-10(14)5-4-6-11(9)15/h4-8H,1-3H3
• InChIKey: HWVFAXLKBJQDMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-fluoro-1H-indole-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-fluoroindole-1-carboxylate
• Synonyms: 4-Fluoro-N-(Boc)indole

Database IDs

• CAS Number: 129822-45-3
• MDL Number: MFCD18782887
• PubChem SID: 162031050
• PubChem CID: 14710388

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: 25.13829 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%