5-(5,6-difluoro-1H-indol-2-yl)-2-methoxyaniline

• ChemBase ID: 798802
• Molecular Formular: C15H12F2N2O
• Molecular Mass: 274.2653864
• Monoisotopic Mass: 274.09176945
• SMILES: Nc1c(ccc(c1)c1cc2cc(c(cc2[nH]1)F)F)OC
• Canonical SMILES: COc1ccc(cc1N)c1[nH]c2c(c1)cc(c(c2)F)F
• InChI: InChI=1S/C15H12F2N2O/c1-20-15-3-2-8(5-12(15)18)13-6-9-4-10(16)11(17)7-14(9)19-13/h2-7,19H,18H2,1H3
• InChIKey: VHJDMMPHGWMKJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5,6-difluoro-1H-indol-2-yl)-2-methoxyaniline
• IUPAC Traditional name: 5-(5,6-difluoro-1H-indol-2-yl)-2-methoxyaniline
• Synonyms: 5-(5,6-difluoro-1H-indol-2-yl)-2-methoxyaniline

Database IDs

• CAS Number: 380885-37-0

CALCULATED PROPERTIES

• Acid pKa: 14.901715
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.9313064
• LogD (pH = 7.4): 2.9379554
• Log P: 2.938041
• Molar Refractivity: 73.7546 cm^3
• Polarizability: 29.414906 Å^3
• Polar Surface Area: 51.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%