4,5-difluoro-2-methyl-1H-indole

• ChemBase ID: 290207
• Molecular Formular: C9H7F2N
• Molecular Mass: 167.1553864
• Monoisotopic Mass: 167.05465567
• SMILES: Cc1[nH]c2c(c1)c(c(cc2)F)F
• Canonical SMILES: Fc1ccc2c(c1F)cc([nH]2)C
• InChI: InChI=1S/C9H7F2N/c1-5-4-6-8(12-5)3-2-7(10)9(6)11/h2-4,12H,1H3
• InChIKey: LTYZOUVRTGPHQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-difluoro-2-methyl-1H-indole
• IUPAC Traditional name: 4,5-difluoro-2-methyl-1H-indole
• Synonyms: 4,5-Difluoro-2-methylindole; 4,5-Difluoro-2-methyl-1H-indole

Database IDs

• CAS Number: 85462-60-8
• MDL Number: MFCD03839913
• PubChem SID: 180675738
• PubChem CID: 13188569

CALCULATED PROPERTIES

• Acid pKa: 16.553337
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.556973
• LogD (pH = 7.4): 2.556973
• Log P: 2.556973
• Molar Refractivity: 42.727 cm^3
• Polarizability: 16.609118 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%