(6-fluoro-7-methyl-1H-indol-2-yl)methanamine

• ChemBase ID: 15594
• Molecular Formular: C10H11FN2
• Molecular Mass: 178.2061432
• Monoisotopic Mass: 178.09062658
• SMILES: [nH]1c(cc2c1c(c(cc2)F)C)CN
• Canonical SMILES: NCc1cc2c([nH]1)c(C)c(cc2)F
• InChI: InChI=1S/C10H11FN2/c1-6-9(11)3-2-7-4-8(5-12)13-10(6)7/h2-4,13H,5,12H2,1H3
• InChIKey: JQUSGAXNXFXYCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-fluoro-7-methyl-1H-indol-2-yl)methanamine
• IUPAC Traditional name: (6-fluoro-7-methyl-1H-indol-2-yl)methanamine
• Synonyms: [(6-Fluoro-7-methyl-1H-indol-2-yl)methyl]amine

Database IDs

• CAS Number: 883531-75-7
• MDL Number: MFCD06800754
• PubChem SID: 160978901
• PubChem CID: 23004680

CALCULATED PROPERTIES

• Acid pKa: 15.735713
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -1.1438967
• LogD (pH = 7.4): 0.13233228
• Log P: 1.7739007
• Molar Refractivity: 50.753 cm^3
• Polarizability: 20.316507 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false