4,6-difluoro-2,3-dihydro-1H-indole

• ChemBase ID: 257026
• Molecular Formular: C8H7F2N
• Molecular Mass: 155.1446864
• Monoisotopic Mass: 155.05465567
• SMILES: c12c(c(cc(c1)F)F)CCN2
• Canonical SMILES: Fc1cc(F)c2c(c1)NCC2
• InChI: InChI=1S/C8H7F2N/c9-5-3-7(10)6-1-2-11-8(6)4-5/h3-4,11H,1-2H2
• InChIKey: SPLRNYJYNJAJHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-difluoro-2,3-dihydro-1H-indole
• IUPAC Traditional name: 4,6-difluoro-2,3-dihydro-1H-indole
• Synonyms: 4,6-difluoroindoline

Database IDs

• CAS Number: 199526-98-2
• MDL Number: MFCD01075222
• PubChem SID: 164312936
• PubChem CID: 16244449

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7694882
• LogD (pH = 7.4): 1.7712933
• Log P: 1.7713163
• Molar Refractivity: 39.9942 cm^3
• Polarizability: 13.767757 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.393

Product Information

• Purity: 95%