2-(3,4-difluorophenyl)-1H-indole

• ChemBase ID: 100648
• Molecular Formular: C14H9F2N
• Molecular Mass: 229.2247664
• Monoisotopic Mass: 229.07030573
• SMILES: [nH]1c2c(cccc2)cc1c1ccc(c(c1)F)F
• Canonical SMILES: Fc1ccc(cc1F)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C14H9F2N/c15-11-6-5-10(7-12(11)16)14-8-9-3-1-2-4-13(9)17-14/h1-8,17H
• InChIKey: KCJSNAZSJSHQCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-difluorophenyl)-1H-indole
• IUPAC Traditional name: 2-(3,4-difluorophenyl)-1H-indole
• Synonyms: 2-(3,4-Difluorophenyl)indole 97%

Database IDs

• CAS Number: 68290-36-8
• MDL Number: MFCD00068180
• PubChem SID: 162086575
• PubChem CID: 2737057

CALCULATED PROPERTIES

• Acid pKa: 15.056802
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.9246383
• LogD (pH = 7.4): 3.9246383
• Log P: 3.9246383
• Molar Refractivity: 62.591 cm^3
• Polarizability: 25.776772 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170-173°C

Safety Information

• Storage Warning: Irritant