5,6-difluoro-2,3-dihydro-1H-indole

• ChemBase ID: 257988
• Molecular Formular: C8H7F2N
• Molecular Mass: 155.1446864
• Monoisotopic Mass: 155.05465567
• SMILES: c12cc(c(cc1CCN2)F)F
• Canonical SMILES: Fc1cc2NCCc2cc1F
• InChI: InChI=1S/C8H7F2N/c9-6-3-5-1-2-11-8(5)4-7(6)10/h3-4,11H,1-2H2
• InChIKey: UTLQGTYJQQKXMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-difluoro-2,3-dihydro-1H-indole
• IUPAC Traditional name: 5,6-difluoro-2,3-dihydro-1H-indole
• Synonyms: 5,6-difluoroindoline

Database IDs

• CAS Number: 954255-04-0
• MDL Number: MFCD01075221
• PubChem SID: 164313898
• PubChem CID: 16792594

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7583684
• LogD (pH = 7.4): 1.7711508
• Log P: 1.7713163
• Molar Refractivity: 39.9942 cm^3
• Polarizability: 13.764434 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.323

Product Information

• Purity: 95%; 95+%