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

• ChemBase ID: 294679
• Molecular Formular: C8H7ClFN
• Molecular Mass: 171.5992832
• Monoisotopic Mass: 171.02510513
• SMILES: Fc1c(Cl)c2c(NCC2)cc1
• Canonical SMILES: Fc1ccc2c(c1Cl)CCN2
• InChI: InChI=1S/C8H7ClFN/c9-8-5-3-4-11-7(5)2-1-6(8)10/h1-2,11H,3-4H2
• InChIKey: ZGDMHRLSOGHDSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-fluoro-2,3-dihydro-1H-indole
• IUPAC Traditional name: 4-chloro-5-fluoro-2,3-dihydro-1H-indole
• Synonyms: 4-Chloro-5-fluoroindoline

Database IDs

• CAS Number: 903551-32-6
• PubChem SID: 180680210
• PubChem CID: 44182339

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2001755
• LogD (pH = 7.4): 2.2322345
• Log P: 2.232659
• Molar Refractivity: 44.5826 cm^3
• Polarizability: 15.955611 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%