2-(2-chloro-6-fluorophenyl)-2-(1H-indol-3-yl)ethan-1-amine

• ChemBase ID: 122110
• Molecular Formular: C16H14ClFN2
• Molecular Mass: 288.7471632
• Monoisotopic Mass: 288.08295436
• SMILES: c1(C(c2c(F)cccc2Cl)CN)c[nH]c2c1cccc2
• Canonical SMILES: NCC(c1c[nH]c2c1cccc2)c1c(F)cccc1Cl
• InChI: InChI=1S/C16H14ClFN2/c17-13-5-3-6-14(18)16(13)11(8-19)12-9-20-15-7-2-1-4-10(12)15/h1-7,9,11,20H,8,19H2
• InChIKey: FMWRUNBSHPPKHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-6-fluorophenyl)-2-(1H-indol-3-yl)ethan-1-amine
• IUPAC Traditional name: 2-(2-chloro-6-fluorophenyl)-2-(1H-indol-3-yl)ethanamine
• Synonyms: 2-(2-chloro-6-fluorophenyl)-2-(1H-indol-3-yl)ethanamine

Database IDs

• PubChem SID: 162216463
• PubChem CID: 16394799

CALCULATED PROPERTIES

• Acid pKa: 16.450787
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.748166
• LogD (pH = 7.4): 1.7188094
• Log P: 3.7319608
• Molar Refractivity: 79.9607 cm^3
• Polarizability: 31.771997 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true