6-fluoro-3,3-dimethyl-2,3-dihydro-1H-indole hydrochloride

• ChemBase ID: 243062
• Molecular Formular: C10H13ClFN
• Molecular Mass: 201.6683232
• Monoisotopic Mass: 201.07205532
• SMILES: c12NCC(c1ccc(c2)F)(C)C.Cl
• Canonical SMILES: Fc1ccc2c(c1)NCC2(C)C.Cl
• InChI: InChI=1S/C10H12FN.ClH/c1-10(2)6-12-9-5-7(11)3-4-8(9)10;/h3-5,12H,6H2,1-2H3;1H
• InChIKey: PBZMXEYXADJJAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-3,3-dimethyl-2,3-dihydro-1H-indole hydrochloride
• IUPAC Traditional name: 6-fluoro-3,3-dimethyl-1,2-dihydroindole hydrochloride
• Synonyms: 6-fluoro-3,3-dimethyl-2,3-dihydro-1H-indole hydrochloride

Database IDs

• MDL Number: MFCD22578579
• PubChem SID: 164298972
• PubChem CID: 71757150

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3657727
• LogD (pH = 7.4): 2.3715143
• Log P: 2.371588
• Molar Refractivity: 48.6475 cm^3
• Polarizability: 17.67601 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.259

Product Information

• Purity: 95%