4-fluoro-N-(1H-indol-3-ylmethyl)aniline

• ChemBase ID: 16135
• Molecular Formular: C15H13FN2
• Molecular Mass: 240.2755232
• Monoisotopic Mass: 240.10627665
• SMILES: c1(c[nH]c2c1cccc2)CNc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)NCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C15H13FN2/c16-12-5-7-13(8-6-12)17-9-11-10-18-15-4-2-1-3-14(11)15/h1-8,10,17-18H,9H2
• InChIKey: MDPHUMVCHPMXFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-N-(1H-indol-3-ylmethyl)aniline
• IUPAC Traditional name: 4-fluoro-N-(1H-indol-3-ylmethyl)aniline
• Synonyms: (4-Fluoro-phenyl)-(1H-indol-3-ylmethyl)-amine

Database IDs

• MDL Number: MFCD04525737
• PubChem SID: 160979442
• PubChem CID: 962163

CALCULATED PROPERTIES

• Acid pKa: 15.971643
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.400376
• LogD (pH = 7.4): 3.4118133
• Log P: 3.411961
• Molar Refractivity: 72.1673 cm^3
• Polarizability: 27.777037 Å^3
• Polar Surface Area: 27.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false