1-[(3-fluorophenyl)methyl]-1H-indole

• ChemBase ID: 116482
• Molecular Formular: C15H12FN
• Molecular Mass: 225.2608832
• Monoisotopic Mass: 225.09537761
• SMILES: n1(ccc2c1cccc2)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)Cn1ccc2c1cccc2
• InChI: InChI=1S/C15H12FN/c16-14-6-3-4-12(10-14)11-17-9-8-13-5-1-2-7-15(13)17/h1-10H,11H2
• InChIKey: KLAFNPLQAKSFES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-fluorophenyl)methyl]-1H-indole
• IUPAC Traditional name: 1-[(3-fluorophenyl)methyl]indole
• Synonyms: 1-(3-Fluorobenzyl)-1H-indole

Database IDs

• MDL Number: MFCD04337689
• PubChem SID: 162101560
• PubChem CID: 4612725

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: 26.576931 Å^3
• Polar Surface Area: 4.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.643

Product Information

• Purity: 95+%