5-chloro-6-fluoro-2,3-dihydro-1H-indole

• ChemBase ID: 795779
• Molecular Formular: C8H7ClFN
• Molecular Mass: 171.5992832
• Monoisotopic Mass: 171.02510513
• SMILES: C1Cc2cc(c(cc2N1)F)Cl
• Canonical SMILES: Clc1cc2CCNc2cc1F
• InChI: InChI=1S/C8H7ClFN/c9-6-3-5-1-2-11-8(5)4-7(6)10/h3-4,11H,1-2H2
• InChIKey: NKLSUJDEJYVNPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-6-fluoro-2,3-dihydro-1H-indole
• IUPAC Traditional name: 5-chloro-6-fluoro-2,3-dihydro-1H-indole
• Synonyms: 5-Chloro-6-fluoroindoline

Database IDs

• CAS Number: 935272-19-8

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2262504
• LogD (pH = 7.4): 2.2325778
• Log P: 2.232659
• Molar Refractivity: 44.5826 cm^3
• Polarizability: 15.943651 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%