1-[(4-fluorophenyl)methyl]-2-methyl-1H-indole

• ChemBase ID: 116753
• Molecular Formular: C16H14FN
• Molecular Mass: 239.2874632
• Monoisotopic Mass: 239.11102767
• SMILES: n1(c(cc2c1cccc2)C)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1c(C)cc2c1cccc2
• InChI: InChI=1S/C16H14FN/c1-12-10-14-4-2-3-5-16(14)18(12)11-13-6-8-15(17)9-7-13/h2-10H,11H2,1H3
• InChIKey: MZJWCQYZGGMJOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-fluorophenyl)methyl]-2-methyl-1H-indole
• IUPAC Traditional name: 1-[(4-fluorophenyl)methyl]-2-methylindole
• Synonyms: 1-(4-Fluorobenzyl)-2-methyl-1H-indole

Database IDs

• MDL Number: MFCD04337047
• PubChem SID: 162101940
• PubChem CID: 3272016

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.36242
• LogD (pH = 7.4): 4.36242
• Log P: 4.36242
• Molar Refractivity: 72.0199 cm^3
• Polarizability: 28.340328 Å^3
• Polar Surface Area: 4.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.902

Product Information

• Purity: 95+%