[(4-fluorophenyl)methyl][2-(1H-indol-3-yl)ethyl]amine

• ChemBase ID: 12654
• Molecular Formular: C17H17FN2
• Molecular Mass: 268.3286832
• Monoisotopic Mass: 268.13757677
• SMILES: c1cccc2c1[nH]cc2CCNCc1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)CNCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H17FN2/c18-15-7-5-13(6-8-15)11-19-10-9-14-12-20-17-4-2-1-3-16(14)17/h1-8,12,19-20H,9-11H2
• InChIKey: GNAOYSCNQZGVBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-fluorophenyl)methyl][2-(1H-indol-3-yl)ethyl]amine
• IUPAC Traditional name: [(4-fluorophenyl)methyl][2-(1H-indol-3-yl)ethyl]amine
• Synonyms: (4-Fluoro-benzyl)-[2-(1H-indol-3-yl)-ethyl]-amine

Database IDs

• CAS Number: 51841-40-8
• MDL Number: MFCD01135916
• PubChem SID: 160975961
• PubChem CID: 472137

CALCULATED PROPERTIES

• Acid pKa: 17.167559
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.5774608
• LogD (pH = 7.4): 1.4078223
• Log P: 3.786193
• Molar Refractivity: 79.9765 cm^3
• Polarizability: 31.788254 Å^3
• Polar Surface Area: 27.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false