1-[(4-fluorophenyl)methyl]-1H-indole

• ChemBase ID: 116481
• Molecular Formular: C15H12FN
• Molecular Mass: 225.2608832
• Monoisotopic Mass: 225.09537761
• SMILES: n1(ccc2c1cccc2)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1ccc2c1cccc2
• InChI: InChI=1S/C15H12FN/c16-14-7-5-12(6-8-14)11-17-10-9-13-3-1-2-4-15(13)17/h1-10H,11H2
• InChIKey: NNPAZBSSZIZVEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-fluorophenyl)methyl]-1H-indole
• IUPAC Traditional name: 1-[(4-fluorophenyl)methyl]indole
• Synonyms: 1-(4-Fluorobenzyl)-1H-indole

Database IDs

• MDL Number: MFCD04349994
• PubChem SID: 162102227
• PubChem CID: 967127

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.162859
• LogD (pH = 7.4): 4.162859
• Log P: 4.162859
• Molar Refractivity: 66.8702 cm^3
• Polarizability: 26.576494 Å^3
• Polar Surface Area: 4.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.606

Product Information

• Purity: 95+%