4-fluoro-N-(1H-indol-6-ylmethyl)aniline

• ChemBase ID: 34250
• Molecular Formular: C15H13FN2
• Molecular Mass: 240.2755232
• Monoisotopic Mass: 240.10627665
• SMILES: c12[nH]ccc1ccc(c2)CNc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)NCc1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C15H13FN2/c16-13-3-5-14(6-4-13)18-10-11-1-2-12-7-8-17-15(12)9-11/h1-9,17-18H,10H2
• InChIKey: FJBNMQVDWLPHMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-N-(1H-indol-6-ylmethyl)aniline
• IUPAC Traditional name: 4-fluoro-N-(1H-indol-6-ylmethyl)aniline
• Synonyms: N-(4-Fluorophenyl)-N-(1H-indol-6-ylmethyl)amine

Database IDs

• MDL Number: MFCD12027034
• PubChem SID: 160997557
• PubChem CID: 25219447

CALCULATED PROPERTIES

• Acid pKa: 16.346544
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.3985038
• LogD (pH = 7.4): 3.411789
• Log P: 3.411961
• Molar Refractivity: 72.1673 cm^3
• Polarizability: 27.775936 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